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

C12H15ClN2O2 — CID 114088799

IUPAC4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)[C@H]1CNC[C@@H]1O
InChIInChI=1S/C12H15ClN2O2/c1-15(10-6-14-7-11(10)16)12(17)8-2-4-9(13)5-3-8/h2-5,10-11,14,16H,6-7H2,1H3/t10-,11-/m0/s1
InChIKeyOHIUODWEWKILQT-QWRGUYRKSA-N
MW254.72 g/mol
LogP0.74
Rot. Bonds2

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

4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide (PubChem CID 114088799) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide
PubChem CID114088799
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)[C@H]1CNC[C@@H]1O
InChIInChI=1S/C12H15ClN2O2/c1-15(10-6-14-7-11(10)16)12(17)8-2-4-9(13)5-3-8/h2-5,10-11,14,16H,6-7H2,1H3/t10-,11-/m0/s1
InChIKeyOHIUODWEWKILQT-QWRGUYRKSA-N
XLogP0.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 102566146
4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride
CID 68933912
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylnaphthalene-2-carboxamide
CID 43595828
4-chloro-N-(2-chlorocyclohexyl)-N-methylbenzamide
CID 102638083
2-chloro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylfuran-3-carboxamide
CID 106688427
3-hydroxy-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-4-methoxy-N-methylbenzamide
CID 79731785
N-(azetidin-3-yl)-4-iodo-N-methylbenzamide
CID 66186385
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-1H-indazole-6-carboxamide
CID 62919735
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chloro-N-methylbenzamide
CID 61232970
4-chloro-N-[3-(4-chloro-3-fluorophenyl)piperidin-4-yl]-N-methylbenzamide;hydrochloride
CID 68870525
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 43595788
N-(4-aminocyclohexyl)-4-chloro-N-methylbenzamide
CID 79121715

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide (CID 114088799) is 4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)cc1)[C@H]1CNC[C@@H]1O.
What is the InChIKey of 4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide?
The InChIKey is OHIUODWEWKILQT-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-15(10-6-14-7-11(10)16)12(17)8-2-4-9(13)5-3-8/h2-5,10-11,14,16H,6-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide?
4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide has a molecular weight of 254.72 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 114088799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).