N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide

C20H28N2O3 — CID 125141149

IUPACN-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESC[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCN2C(=O)CNC(=O)c2ccccc2)C1
InChIInChI=1S/C20H28N2O3/c1-14-9-10-18(23)16(12-14)17-8-5-11-22(17)19(24)13-21-20(25)15-6-3-2-4-7-15/h2-4,6-7,14,16-18,23H,5,8-13H2,1H3,(H,21,25)/t14-,16-,17+,18+/m1/s1
InChIKeyGZWWDPRCYABVHR-BGTYHANMSA-N
MW344.45 g/mol
LogP2.20
Rot. Bonds4

About N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide

N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 125141149) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
PubChem CID125141149
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC NameN-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide
SMILESC[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCN2C(=O)CNC(=O)c2ccccc2)C1
InChIInChI=1S/C20H28N2O3/c1-14-9-10-18(23)16(12-14)17-8-5-11-22(17)19(24)13-21-20(25)15-6-3-2-4-7-15/h2-4,6-7,14,16-18,23H,5,8-13H2,1H3,(H,21,25)/t14-,16-,17+,18+/m1/s1
InChIKeyGZWWDPRCYABVHR-BGTYHANMSA-N
XLogP2.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide (CID 125141149) is N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide is C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCN2C(=O)CNC(=O)c2ccccc2)C1.
What is the InChIKey of N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is GZWWDPRCYABVHR-BGTYHANMSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-9-10-18(23)16(12-14)17-8-5-11-22(17)19(24)13-21-20(25)15-6-3-2-4-7-15/h2-4,6-7,14,16-18,23H,5,8-13H2,1H3,(H,21,25)/t14-,16-,17+,18+/m1/s1.
What are the key properties of N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide?
N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 344.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[(1R,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 125141149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).