[1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone

C16H20ClNO2 — CID 126814038

IUPAC[1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)C[C@H]1CO
InChIInChI=1S/C16H20ClNO2/c1-11-8-18(9-12(11)10-19)15(20)16(6-7-16)13-2-4-14(17)5-3-13/h2-5,11-12,19H,6-10H2,1H3/t11-,12+/m1/s1
InChIKeyNUQURIWASKQBSQ-NEPJUHHUSA-N
MW293.79 g/mol
LogP2.46
Rot. Bonds3

About [1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone

[1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone (PubChem CID 126814038) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
PubChem CID126814038
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name[1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)C[C@H]1CO
InChIInChI=1S/C16H20ClNO2/c1-11-8-18(9-12(11)10-19)15(20)16(6-7-16)13-2-4-14(17)5-3-13/h2-5,11-12,19H,6-10H2,1H3/t11-,12+/m1/s1
InChIKeyNUQURIWASKQBSQ-NEPJUHHUSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone
CID 66662384
[1-(4-chlorophenyl)cyclopropyl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679970
(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979880
[1-(4-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 50742286
[1-(4-chlorophenyl)cyclobutyl]-(3-methylpiperidin-1-yl)methanone
CID 59277648
(3-tert-butyl-3-hydroxypyrrolidin-1-yl)-[1-(4-chlorophenyl)cyclopropyl]methanone
CID 66661540
methyl 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylate
CID 112733543
N-[(3S,4R)-4-(hydroxymethyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]acetamide
CID 110202588
[1-(4-chlorophenyl)cyclopropyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874970
[1-(4-chlorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119636111
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(4-chlorophenyl)oxan-4-yl]methanone
CID 126810716
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclopentyl]methanone;hydrochloride
CID 120655672

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone (CID 126814038) is [1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone is C[C@@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)C[C@H]1CO.
What is the InChIKey of [1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is NUQURIWASKQBSQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-11-8-18(9-12(11)10-19)15(20)16(6-7-16)13-2-4-14(17)5-3-13/h2-5,11-12,19H,6-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of [1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone?
[1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 293.79 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 126814038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).