[(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid

C21H33NO3 — CID 68939894

IUPAC[(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid
SMILESCCCCCCCCc1ccc([C@H]2CC[C@@](CO)(NC(=O)O)C2)cc1
InChIInChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-14-21(15-19,16-23)22-20(24)25/h9-12,19,22-23H,2-8,13-16H2,1H3,(H,24,25)/t19-,21+/m0/s1
InChIKeyHBVAUDHZVCJOOT-PZJWPPBQSA-N
MW347.50 g/mol
LogP4.86
Rot. Bonds10

About [(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid

[(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid (PubChem CID 68939894) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is [(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid
PubChem CID68939894
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name[(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid
SMILESCCCCCCCCc1ccc([C@H]2CC[C@@](CO)(NC(=O)O)C2)cc1
InChIInChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-14-21(15-19,16-23)22-20(24)25/h9-12,19,22-23H,2-8,13-16H2,1H3,(H,24,25)/t19-,21+/m0/s1
InChIKeyHBVAUDHZVCJOOT-PZJWPPBQSA-N
XLogP4.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
CID 134956578
[(3S)-1-amino-3-(4-octylphenyl)cyclopentyl]methanol
CID 25009740
[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid
CID 11995898
[1-amino-3-(4-octylphenyl)cyclohexyl]methanol
CID 68937152
[4-[(1R,3R)-3-(hydroxymethyl)-3-(methylamino)cyclopentyl]phenyl]methanol
CID 166644981
[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate
CID 68942543
4-[1-(4-hydroxyphenyl)-4-(4-octylphenyl)cyclohexyl]phenol
CID 19429970
4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
CID 21318438
2-[(1R,3S)-1-amino-3-(4-octylphenyl)cyclopentyl]ethylphosphonic acid;tert-butyl N-[(1R)-1-(2-diethoxyphosphorylethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
CID 159372513
[(1R,3S)-1-amino-3-[4-(7-methoxyheptyl)phenyl]cyclopentyl]methanol;trans-methyl (1R,3S)-1-amino-3-[4-(7-methoxyheptyl)phenyl]cyclopentane-1-carboxylate
CID 159219495
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid?
The IUPAC name of [(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid (CID 68939894) is [(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid.
What is the SMILES notation for [(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid?
The canonical SMILES for [(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid is CCCCCCCCc1ccc([C@H]2CC[C@@](CO)(NC(=O)O)C2)cc1.
What is the InChIKey of [(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid?
The InChIKey is HBVAUDHZVCJOOT-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-14-21(15-19,16-23)22-20(24)25/h9-12,19,22-23H,2-8,13-16H2,1H3,(H,24,25)/t19-,21+/m0/s1.
What are the key properties of [(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid?
[(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid has a molecular weight of 347.50 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid is sourced from PubChem (CID 68939894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).