2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

C20H30N2O2 — CID 97132995

IUPAC2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CC[C@@H](Cc2ccc(CO)cc2)C1
InChIInChI=1S/C20H30N2O2/c23-16-18-7-5-17(6-8-18)13-19-9-12-22(14-19)20(24)15-21-10-3-1-2-4-11-21/h5-8,19,23H,1-4,9-16H2/t19-/m0/s1
InChIKeyQVVTXNZJDACQQO-IBGZPJMESA-N
MW330.47 g/mol
LogP2.45
Rot. Bonds5

About 2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 97132995) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID97132995
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CC[C@@H](Cc2ccc(CO)cc2)C1
InChIInChI=1S/C20H30N2O2/c23-16-18-7-5-17(6-8-18)13-19-9-12-22(14-19)20(24)15-21-10-3-1-2-4-11-21/h5-8,19,23H,1-4,9-16H2/t19-/m0/s1
InChIKeyQVVTXNZJDACQQO-IBGZPJMESA-N
XLogP2.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97121231
1-[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone
CID 166623031
cyclobutyl-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97133116
3-[[(3R)-1-[2-(azepan-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95711699
3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 70717709
N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 97142329
1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 166618545
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97110252
2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
CID 86283692
4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 70718118
3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 97201109
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72891430

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (CID 97132995) is 2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is O=C(CN1CCCCCC1)N1CC[C@@H](Cc2ccc(CO)cc2)C1.
What is the InChIKey of 2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is QVVTXNZJDACQQO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30N2O2/c23-16-18-7-5-17(6-8-18)13-19-9-12-22(14-19)20(24)15-21-10-3-1-2-4-11-21/h5-8,19,23H,1-4,9-16H2/t19-/m0/s1.
What are the key properties of 2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 330.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 97132995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).