4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide

C13H17ClN2O2 — CID 113304909

IUPAC4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide
SMILESCO[C@H]1CNCC1NC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H17ClN2O2/c1-8-5-9(3-4-10(8)14)13(17)16-11-6-15-7-12(11)18-2/h3-5,11-12,15H,6-7H2,1-2H3,(H,16,17)/t11?,12-/m0/s1
InChIKeyLYWUWACLNRTECU-KIYNQFGBSA-N
MW268.74 g/mol
LogP1.37
Rot. Bonds3

About 4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide

4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide (PubChem CID 113304909) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide
PubChem CID113304909
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide
SMILESCO[C@H]1CNCC1NC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H17ClN2O2/c1-8-5-9(3-4-10(8)14)13(17)16-11-6-15-7-12(11)18-2/h3-5,11-12,15H,6-7H2,1-2H3,(H,16,17)/t11?,12-/m0/s1
InChIKeyLYWUWACLNRTECU-KIYNQFGBSA-N
XLogP1.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4S)-4-methoxypyrrolidin-3-yl]naphthalene-2-carboxamide
CID 43594014
6-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]naphthalene-2-carboxamide
CID 115354184
2,6-dichloro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzamide
CID 43594211
N-(4-methoxypyrrolidin-3-yl)quinoline-6-carboxamide
CID 76975241
4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide
CID 43594209
4-chloro-N-(2-chlorocyclopentyl)-3-methylbenzamide
CID 106444087
N-(4-methoxypyrrolidin-3-yl)-1H-pyrazole-4-carboxamide
CID 74883497
N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 93205481
5-chloro-N-(4-methoxypyrrolidin-3-yl)furan-2-carboxamide
CID 74883276
acetic acid;2-methoxy-N-[(3S,4S)-4-methoxypyrrolidin-3-yl]pyridine-4-carboxamide
CID 154910821
4-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-methylbenzamide
CID 122559839
2-bromo-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide
CID 113357096

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide?
The IUPAC name of 4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide (CID 113304909) is 4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide?
The canonical SMILES for 4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide is CO[C@H]1CNCC1NC(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of 4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide?
The InChIKey is LYWUWACLNRTECU-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8-5-9(3-4-10(8)14)13(17)16-11-6-15-7-12(11)18-2/h3-5,11-12,15H,6-7H2,1-2H3,(H,16,17)/t11?,12-/m0/s1.
What are the key properties of 4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide?
4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide has a molecular weight of 268.74 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide is sourced from PubChem (CID 113304909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).