CAS RN: 1212305-88-8
cis-2-(9-Fluorenylmethoxycarbonylamino)cyclohex-4-enecarboxylic 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.20250328 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1212305-88-8
- Purity/Analytical Methods: >99.0%
1212305-88-8 / (1R,6S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
6-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)cyclohex-3-ene-1-carboxylic acid | 6-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid | N-Fmoc-(+/-)-cis-6-aminocyclo-hex-3-ene-1-carboxylic acid
Basic Information
CAS
1212305-88-8
Multi CAS
Yes
Molecular Formula
C22H21NO4
Molecular Weight
363.400000
Exact Mass
363.147058
SMILES
C1C=CC[C@@H]([C@@H]1C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C22H21NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-10,18-20H,11-13H2,(H,23,26)(H,24,25)/t18-,20+/m1/s1
InChIKey
WYVXOQUBSSBXKD-QUCCMNQESA-N
Synonyms
6-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)cyclohex-3-ene-1-carboxylic acid
6-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
N-Fmoc-(+/-)-cis-6-aminocyclo-hex-3-ene-1-carboxylic acid
FMOC-(1S,2R)-(+)-2-AMINOCYCLOHEX-4-ENE-CARBOXYLICACID
Fmoc-cis-1,2-aminocyclohex-4-ene carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
101.49
TPSA
75.63
LogP / Solubility
WLOGP
3.94
MLOGP
3.49
XLogP3
4.4
Consensus LogP
3.94
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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