1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone

C20H29ClN2O2 — CID 70738669

IUPAC1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C20H29ClN2O2/c21-19-8-4-3-7-16(19)11-20(25)23-13-17(18(14-23)15-24)12-22-9-5-1-2-6-10-22/h3-4,7-8,17-18,24H,1-2,5-6,9-15H2/t17-,18-/m1/s1
InChIKeyPLMXNEHPVAPVSI-QZTJIDSGSA-N
MW364.92 g/mol
LogP2.83
Rot. Bonds5

About 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone

1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone (PubChem CID 70738669) has the molecular formula C20H29ClN2O2 and a molecular weight of 364.92 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
PubChem CID70738669
Molecular FormulaC20H29ClN2O2
Molecular Weight364.92 g/mol
Exact Mass364.19
IUPAC Name1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C20H29ClN2O2/c21-19-8-4-3-7-16(19)11-20(25)23-13-17(18(14-23)15-24)12-22-9-5-1-2-6-10-22/h3-4,7-8,17-18,24H,1-2,5-6,9-15H2/t17-,18-/m1/s1
InChIKeyPLMXNEHPVAPVSI-QZTJIDSGSA-N
XLogP2.83
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 72929801
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 133122502
2-(2-fluorophenyl)-1-[3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 78085563
2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 133123706
(3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 72895815
2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 70752824
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748
2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 72877636
2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 72896707
[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 133129071
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 133128691

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone (CID 70738669) is 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone is O=C(Cc1ccccc1Cl)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1.
What is the InChIKey of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone?
The InChIKey is PLMXNEHPVAPVSI-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H29ClN2O2/c21-19-8-4-3-7-16(19)11-20(25)23-13-17(18(14-23)15-24)12-22-9-5-1-2-6-10-22/h3-4,7-8,17-18,24H,1-2,5-6,9-15H2/t17-,18-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone?
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone has a molecular weight of 364.92 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone is sourced from PubChem (CID 70738669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).