1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one

C21H31ClN2O2 — CID 133122502

IUPAC1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1
InChIInChI=1S/C21H31ClN2O2/c22-20-8-5-17(6-9-20)7-10-21(26)24-14-18(19(15-24)16-25)13-23-11-3-1-2-4-12-23/h5-6,8-9,18-19,25H,1-4,7,10-16H2/t18-,19-/m0/s1
InChIKeyLHHRHYXDPZKBBX-OALUTQOASA-N
MW378.94 g/mol
LogP3.22
Rot. Bonds6

About 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one

1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one (PubChem CID 133122502) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one
PubChem CID133122502
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1
InChIInChI=1S/C21H31ClN2O2/c22-20-8-5-17(6-9-20)7-10-21(26)24-14-18(19(15-24)16-25)13-23-11-3-1-2-4-12-23/h5-6,8-9,18-19,25H,1-4,7,10-16H2/t18-,19-/m0/s1
InChIKeyLHHRHYXDPZKBBX-OALUTQOASA-N
XLogP3.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 133123706
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 133128691
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 70738669
2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 72877636
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70748884
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 72929801
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72893376
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 133127662
1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294
2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 70752824

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The IUPAC name of 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one (CID 133122502) is 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one is O=C(CCc1ccc(Cl)cc1)N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1.
What is the InChIKey of 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The InChIKey is LHHRHYXDPZKBBX-OALUTQOASA-N. The full InChI is InChI=1S/C21H31ClN2O2/c22-20-8-5-17(6-9-20)7-10-21(26)24-14-18(19(15-24)16-25)13-23-11-3-1-2-4-12-23/h5-6,8-9,18-19,25H,1-4,7,10-16H2/t18-,19-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one?
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one has a molecular weight of 378.94 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 133122502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).