benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate

C21H25NO3 — CID 147160619

IUPACbenzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate
SMILESC[C@@H]1C[C@H](O)C[C@H](c2ccncc2CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H25NO3/c1-15-9-17(11-19(23)10-15)20-7-8-22-13-18(20)12-21(24)25-14-16-5-3-2-4-6-16/h2-8,13,15,17,19,23H,9-12,14H2,1H3/t15-,17+,19-/m0/s1
InChIKeyBVTOCOCVNWYTGC-WDYCEAGBSA-N
MW339.44 g/mol
LogP3.63
Rot. Bonds5

About benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate

benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate (PubChem CID 147160619) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate
PubChem CID147160619
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namebenzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate
SMILESC[C@@H]1C[C@H](O)C[C@H](c2ccncc2CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H25NO3/c1-15-9-17(11-19(23)10-15)20-7-8-22-13-18(20)12-21(24)25-14-16-5-3-2-4-6-16/h2-8,13,15,17,19,23H,9-12,14H2,1H3/t15-,17+,19-/m0/s1
InChIKeyBVTOCOCVNWYTGC-WDYCEAGBSA-N
XLogP3.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate 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

3-methylcyclobutan-1-ol;4-(3-phenylmethoxycyclobutyl)oxypyridine;pyridin-3-ol
CID 158125084
benzyl N-[(6S,8S,10R)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate
CID 86705287
benzyl N-[(6R,8R,10S)-8-(3-amino-4-pyridinyl)-10-methyl-1,4-dioxaspiro[4.5]decan-6-yl]carbamate
CID 86705288
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
[(6R,8R,10S)-10-methyl-8-[3-(phenylmethoxycarbonylamino)-4-pyridinyl]-1,4-dioxaspiro[4.5]decan-6-yl]carbamic acid
CID 90023505
3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103822530
benzyl 2-[4-[[dimethyl-[4-(2-oxo-2-phenylmethoxyethyl)phenyl]silyl]oxy-dimethylsilyl]phenyl]acetate
CID 140798878
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl 2-(4-hydroxy-2-methylpiperidin-1-yl)acetate
CID 167142775
(2R,4S,6R)-4,6-dimethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178202280
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
benzyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918530

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate?
The IUPAC name of benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate (CID 147160619) is benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate.
What is the SMILES notation for benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate?
The canonical SMILES for benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate is C[C@@H]1C[C@H](O)C[C@H](c2ccncc2CC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate?
The InChIKey is BVTOCOCVNWYTGC-WDYCEAGBSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-9-17(11-19(23)10-15)20-7-8-22-13-18(20)12-21(24)25-14-16-5-3-2-4-6-16/h2-8,13,15,17,19,23H,9-12,14H2,1H3/t15-,17+,19-/m0/s1.
What are the key properties of benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate?
benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate has a molecular weight of 339.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[(1R,3S,5S)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]acetate is sourced from PubChem (CID 147160619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).