CAS RN: 462124-94-3
(2S,3S)-1-(tert-butoxycarbonyl)-3-phenylpyrrolidine-2-carboxylic acid
- Product code: SSC-153760
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
462124-94-3 / (2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
Basic Information
CAS
462124-94-3
Multi CAS
Yes
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-9-12(13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13-/m0/s1
InChIKey
LNVFMMJOXRYVKX-STQMWFEESA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.16
TPSA
66.84
LogP / Solubility
WLOGP
2.86
MLOGP
2.53
XLogP3
2.6
Consensus LogP
2.66
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
Customers Also Viewed
-
(S)-1-tert-Butyl 2-methyl 4-(((trifluoromethyl)-sulfonyl)oxy)-1H-pyrrole-1,2(2H,5H)-dicarboxylate
- CAS RN: 462125-00-4
- Product Code: SSC-153761
-
-
Gnemonol B
- CAS RN: 462636-74-4
- Product Code: starshine_CAS462636-74-4
- Purity/Analytical method: >99.0%
-
-
4-Chloro-6-nitro-1H-benzo[d]imidazol-2(3H)-one
- CAS RN: 463315-69-7
- Product Code: SSC-153798
-
(5aS,10bR)-5a,10b-dihydro-2-phenyl-4H,6H-Indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate
- CAS RN: 463326-74-1
- Product Code: SSC-153799
![CAS 462651-80-5 Imidazo[1,2-a]pyrimidin-7-amine (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/462651-80-5.gif)
![CAS 463315-69-7 4-Chloro-6-nitro-1H-benzo[d]imidazol-2(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/463315-69-7.gif)
![CAS 463326-74-1 (5aS,10bR)-5a,10b-dihydro-2-phenyl-4H,6H-Indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/463326-74-1.gif)