(3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one

C18H25N3O2 — CID 124694739

IUPAC(3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC[C@@H](C(=O)N3CCC[C@H]3CN)C2=O)cc1C
InChIInChI=1S/C18H25N3O2/c1-12-5-6-14(10-13(12)2)21-9-7-16(18(21)23)17(22)20-8-3-4-15(20)11-19/h5-6,10,15-16H,3-4,7-9,11,19H2,1-2H3/t15-,16-/m0/s1
InChIKeyZXCRKKJGHPITMH-HOTGVXAUSA-N
MW315.42 g/mol
LogP1.61
Rot. Bonds3

About (3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one

(3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one (PubChem CID 124694739) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
PubChem CID124694739
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC[C@@H](C(=O)N3CCC[C@H]3CN)C2=O)cc1C
InChIInChI=1S/C18H25N3O2/c1-12-5-6-14(10-13(12)2)21-9-7-16(18(21)23)17(22)20-8-3-4-15(20)11-19/h5-6,10,15-16H,3-4,7-9,11,19H2,1-2H3/t15-,16-/m0/s1
InChIKeyZXCRKKJGHPITMH-HOTGVXAUSA-N
XLogP1.61
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride
CID 119633147
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride
CID 119631172
(3R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124695032
(3R)-N-(cyclopropylmethyl)-1-(3,4-dimethylphenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide
CID 95049411
3-[(3R)-1-(3,4-dimethylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449257
(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 124690681
1-(4-methoxy-3-methylphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 54964622
(3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 94477713
4-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229691
(3R)-N-(1-benzofuran-2-ylmethyl)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 97006207
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335
ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 60565902

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one (CID 124694739) is (3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC[C@@H](C(=O)N3CCC[C@H]3CN)C2=O)cc1C.
What is the InChIKey of (3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is ZXCRKKJGHPITMH-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-12-5-6-14(10-13(12)2)21-9-7-16(18(21)23)17(22)20-8-3-4-15(20)11-19/h5-6,10,15-16H,3-4,7-9,11,19H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one?
(3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 315.42 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 124694739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).