1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one

C18H24N2O3 — CID 118770220

IUPAC1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(=O)N1CCC(O)(c2ccccc2)C1
InChIInChI=1S/C18H24N2O3/c21-16-9-5-2-6-11-19(16)13-17(22)20-12-10-18(23,14-20)15-7-3-1-4-8-15/h1,3-4,7-8,23H,2,5-6,9-14H2
InChIKeyUPTVSKRBMVOUOJ-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.51
Rot. Bonds3

About 1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one

1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one (PubChem CID 118770220) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one
PubChem CID118770220
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(=O)N1CCC(O)(c2ccccc2)C1
InChIInChI=1S/C18H24N2O3/c21-16-9-5-2-6-11-19(16)13-17(22)20-12-10-18(23,14-20)15-7-3-1-4-8-15/h1,3-4,7-8,23H,2,5-6,9-14H2
InChIKeyUPTVSKRBMVOUOJ-UHFFFAOYSA-N
XLogP1.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119251297
3-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 90653397
1-[2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 72869531
1-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]azepan-2-one
CID 115874722
1-[2-(2-oxoazepan-1-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 55408311
1-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
CID 115875098
2-(3-fluorophenyl)-1-(3-hydroxy-3-phenylpyrrolidin-1-yl)ethanone
CID 91777042
1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]piperidin-2-one
CID 62024110
1-[2-oxo-2-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethyl]piperidin-2-one
CID 170507477
1-[2-(3,9-diazaspiro[5.5]undecan-3-yl)-2-oxoethyl]piperidin-2-one
CID 56869293
(5R)-7-cyclopentyl-2-[2-(2-oxoazepan-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97117547
ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 154734195

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one (CID 118770220) is 1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one is O=C1CCCCCN1CC(=O)N1CCC(O)(c2ccccc2)C1.
What is the InChIKey of 1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one?
The InChIKey is UPTVSKRBMVOUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-16-9-5-2-6-11-19(16)13-17(22)20-12-10-18(23,14-20)15-7-3-1-4-8-15/h1,3-4,7-8,23H,2,5-6,9-14H2.
What are the key properties of 1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one?
1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one has a molecular weight of 316.40 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 118770220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).