1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone

C21H30N2O3 — CID 70734187

IUPAC1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)c1
InChIInChI=1S/C21H30N2O3/c1-16(25)17-7-6-8-18(11-17)21(26)23-13-19(20(14-23)15-24)12-22-9-4-2-3-5-10-22/h6-8,11,19-20,24H,2-5,9-10,12-15H2,1H3/t19-,20-/m1/s1
InChIKeyPVGINRVQAAKFOQ-WOJBJXKFSA-N
MW358.48 g/mol
LogP2.45
Rot. Bonds5

About 1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone

1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone (PubChem CID 70734187) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
PubChem CID70734187
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)c1
InChIInChI=1S/C21H30N2O3/c1-16(25)17-7-6-8-18(11-17)21(26)23-13-19(20(14-23)15-24)12-22-9-4-2-3-5-10-22/h6-8,11,19-20,24H,2-5,9-10,12-15H2,1H3/t19-,20-/m1/s1
InChIKeyPVGINRVQAAKFOQ-WOJBJXKFSA-N
XLogP2.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone with MolForge

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Related Compounds

[(3R*,4R*)-1-(2,6-dimethylbenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704807
[(3R*,4R*)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704866
[(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methylbenzoyl)pyrrolidin-3-yl]methanol
CID 70722326
[(3R*,4R*)-1-(3-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70724787
2-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70745437
1-(4-{[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)ethanone
CID 70760836
{(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol
CID 70780992
3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]benzonitrile
CID 72860353
1-[4-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl}methyl)phenyl]ethanone
CID 72908808
{(3R*,4R*)-1-(2,5-difluorobenzoyl)-4-[(dimethylamino)methyl]-3-pyrrolidinyl}methanol
CID 72932081
1-{4-[(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]piperidino}-1-ethanone
CID 91921221
[4-(Dimethylamino)-1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-YL]methanol
CID 124049985

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone (CID 70734187) is 1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone is CC(=O)c1cccc(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)c1.
What is the InChIKey of 1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone?
The InChIKey is PVGINRVQAAKFOQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16(25)17-7-6-8-18(11-17)21(26)23-13-19(20(14-23)15-24)12-22-9-4-2-3-5-10-22/h6-8,11,19-20,24H,2-5,9-10,12-15H2,1H3/t19-,20-/m1/s1.
What are the key properties of 1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone?
1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone has a molecular weight of 358.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 70734187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).