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

C21H22ClNO2 — CID 66662384

IUPAC[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone
SMILESO=C(N1C[C@@H](CO)[C@H](c2ccccc2)C1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClNO2/c22-18-8-6-17(7-9-18)21(10-11-21)20(25)23-12-16(14-24)19(13-23)15-4-2-1-3-5-15/h1-9,16,19,24H,10-14H2/t16-,19-/m0/s1
InChIKeyDAAWJCBYJYMQTC-LPHOPBHVSA-N
MW355.87 g/mol
LogP3.61
Rot. Bonds4

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

[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone (PubChem CID 66662384) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone
PubChem CID66662384
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone
SMILESO=C(N1C[C@@H](CO)[C@H](c2ccccc2)C1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClNO2/c22-18-8-6-17(7-9-18)21(10-11-21)20(25)23-12-16(14-24)19(13-23)15-4-2-1-3-5-15/h1-9,16,19,24H,10-14H2/t16-,19-/m0/s1
InChIKeyDAAWJCBYJYMQTC-LPHOPBHVSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(4-chlorophenyl)cyclopropyl]-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 126814038
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone;hydrochloride
CID 120743069
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 120748607
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(4-fluorophenyl)cyclopentyl]methanone
CID 120743266
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 120741833
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride
CID 120745672
[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 133129071
N-[(3S,4R)-4-(hydroxymethyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]acetamide
CID 110202588
[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 72929922
3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018964
(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979880
[1-(4-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 50742286

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone (CID 66662384) is [1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone is O=C(N1C[C@@H](CO)[C@H](c2ccccc2)C1)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone?
The InChIKey is DAAWJCBYJYMQTC-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H22ClNO2/c22-18-8-6-17(7-9-18)21(10-11-21)20(25)23-12-16(14-24)19(13-23)15-4-2-1-3-5-15/h1-9,16,19,24H,10-14H2/t16-,19-/m0/s1.
What are the key properties of [1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone?
[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone has a molecular weight of 355.87 g/mol, XLogP of 3.61, 4 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,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 66662384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).