3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide

C19H28N2O2 — CID 129483827

IUPAC3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide
SMILESC[C@]1(O)CCCC[C@@H]1[C@@H]1CCCN1Cc1cccc(C(N)=O)c1
InChIInChI=1S/C19H28N2O2/c1-19(23)10-3-2-8-16(19)17-9-5-11-21(17)13-14-6-4-7-15(12-14)18(20)22/h4,6-7,12,16-17,23H,2-3,5,8-11,13H2,1H3,(H2,20,22)/t16-,17+,19+/m1/s1
InChIKeyDXZDFPBNKAJXHE-AOIWGVFYSA-N
MW316.44 g/mol
LogP2.69
Rot. Bonds4

About 3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide

3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide (PubChem CID 129483827) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide
PubChem CID129483827
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide
SMILESC[C@]1(O)CCCC[C@@H]1[C@@H]1CCCN1Cc1cccc(C(N)=O)c1
InChIInChI=1S/C19H28N2O2/c1-19(23)10-3-2-8-16(19)17-9-5-11-21(17)13-14-6-4-7-15(12-14)18(20)22/h4,6-7,12,16-17,23H,2-3,5,8-11,13H2,1H3,(H2,20,22)/t16-,17+,19+/m1/s1
InChIKeyDXZDFPBNKAJXHE-AOIWGVFYSA-N
XLogP2.69
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide with MolForge

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Related Compounds

3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide
CID 129483777
3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 129483340
3-[[2-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzamide;hydrochloride
CID 119928553
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzamide;hydrochloride
CID 119911778
ethyl 1-[(3-carbamoylphenyl)methyl]piperidine-2-carboxylate
CID 115280703
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
3-[[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]benzamide
CID 136576676
trans-(1S,2R)-1-methyl-2-[(2S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 129485464
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76928056
3-[[(2S)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-1-yl]methyl]benzamide
CID 97011036
tert-butyl N-[[(2S)-1-[(3-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 94375785
1-[(3-carbamoylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426422

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide (CID 129483827) is 3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide is C[C@]1(O)CCCC[C@@H]1[C@@H]1CCCN1Cc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide?
The InChIKey is DXZDFPBNKAJXHE-AOIWGVFYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19(23)10-3-2-8-16(19)17-9-5-11-21(17)13-14-6-4-7-15(12-14)18(20)22/h4,6-7,12,16-17,23H,2-3,5,8-11,13H2,1H3,(H2,20,22)/t16-,17+,19+/m1/s1.
What are the key properties of 3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide?
3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide has a molecular weight of 316.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(1R,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 129483827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).