CAS RN: 1161787-83-2
(3R,4S)-rel-4-(3-Bromophenyl)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250214 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINR900430
1161787-83-2 / (3R,4S)-4-(3-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
BOC-(TRANS)-4-(3-BROMO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID | (3S,4R)-4-(3-BROMOPHENYL)-1-(TERT-BUTOXYCARBONYL)PYRROLIDINE-3-CARBOXYLIC ACID | BOC-(+/-)-TRANS-4-(3-BROMO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID
Basic Information
CAS
1161787-83-2
Multi CAS
Yes
Molecular Formula
C16H20BrNO4
Molecular Weight
370.240000
Exact Mass
369.057570
SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(=O)O)C2=CC(=CC=C2)Br
InChI
InChI=1S/C16H20BrNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-5-4-6-11(17)7-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
InChIKey
WLZJBSBJNUMFEY-OLZOCXBDSA-N
Synonyms
BOC-(TRANS)-4-(3-BROMO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID
(3S,4R)-4-(3-BROMOPHENYL)-1-(TERT-BUTOXYCARBONYL)PYRROLIDINE-3-CARBOXYLIC ACID
BOC-(+/-)-TRANS-4-(3-BROMO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID
SCHEMBL10277792
WLZJBSBJNUMFEY-QWHCGFSZSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
85.82
TPSA
66.84
LogP / Solubility
WLOGP
3.48
MLOGP
3.09
XLogP3
2.9
Consensus LogP
3.16
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
(3R,5R)-3-Butyl-3-methyl-5-phenylmorpholin-2-one
- CAS RN: 2004679-55-2
- Product Code: SSC-094377
-
4-Vinyl-1,3-Dihydro-Isoindole-2-Carboxylic Acid 5-Methoxycarbonyl-Pyrrolidin-3-Yl Ester
- CAS RN: 923590-83-4
- Product Code: LINV929471
-
(S)-tert-Butyl (4-chloro-3-oxo-1-phenylbutan-2-yl)carbamate
- CAS RN: 102123-74-0
- Product Code: SSC-003386
-
-
(3S)-3-[4-[(5-Bromo-2-chlorophenyl)methyl]phenoxy]tetrahydro-furan
- CAS RN: 915095-89-5
- Product Code: SSC-204719
-
(3S,4R)-1-benzyl-3-(2-chloroethyl)-4-phenylazetidin-2-one
- CAS RN: 1378029-49-2
- Product Code: LINS926591
![CAS 915095-89-5 (3S)-3-[4-[(5-Bromo-2-chlorophenyl)methyl]phenoxy]tetrahydro-furan molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/915095-89-5.png)
