(4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

C17H22N2O3 — CID 97352310

IUPAC(4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2C[C@H](C(=O)N3CC(CO)C3)CC2=O)cc1
InChIInChI=1S/C17H22N2O3/c1-12-2-4-13(5-3-12)7-18-10-15(6-16(18)21)17(22)19-8-14(9-19)11-20/h2-5,14-15,20H,6-11H2,1H3/t15-/m1/s1
InChIKeySSQUEEBXPYYMNV-OAHLLOKOSA-N
MW302.37 g/mol
LogP0.79
Rot. Bonds4

About (4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

(4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 97352310) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID97352310
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CN2C[C@H](C(=O)N3CC(CO)C3)CC2=O)cc1
InChIInChI=1S/C17H22N2O3/c1-12-2-4-13(5-3-12)7-18-10-15(6-16(18)21)17(22)19-8-14(9-19)11-20/h2-5,14-15,20H,6-11H2,1H3/t15-/m1/s1
InChIKeySSQUEEBXPYYMNV-OAHLLOKOSA-N
XLogP0.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopiperidine-1-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 119379101
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 120658754
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124697164
(4R)-1-[(4-methylphenyl)methyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7892722
(3S)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697232
(4S)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 9145709
(3R)-1-[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124697224
4-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 119645946
N-[[(3R)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 52632842
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 120816164
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 120816163

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 97352310) is (4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CN2C[C@H](C(=O)N3CC(CO)C3)CC2=O)cc1.
What is the InChIKey of (4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is SSQUEEBXPYYMNV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12-2-4-13(5-3-12)7-18-10-15(6-16(18)21)17(22)19-8-14(9-19)11-20/h2-5,14-15,20H,6-11H2,1H3/t15-/m1/s1.
What are the key properties of (4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
(4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 302.37 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(hydroxymethyl)azetidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 97352310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).