(3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C17H18N4O2 — CID 9391934

IUPAC(3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)N(CC#N)CC#N)CC2=O)cc1C
InChIInChI=1S/C17H18N4O2/c1-12-3-4-15(9-13(12)2)21-11-14(10-16(21)22)17(23)20(7-5-18)8-6-19/h3-4,9,14H,7-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyITFISXWHKQOMHB-AWEZNQCLSA-N
MW310.36 g/mol
LogP1.53
Rot. Bonds4

About (3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9391934) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9391934
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)N(CC#N)CC#N)CC2=O)cc1C
InChIInChI=1S/C17H18N4O2/c1-12-3-4-15(9-13(12)2)21-11-14(10-16(21)22)17(23)20(7-5-18)8-6-19/h3-4,9,14H,7-8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyITFISXWHKQOMHB-AWEZNQCLSA-N
XLogP1.53
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388753
N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082306
(3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351324
(3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 52782470
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
N,N-diethyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 84504205
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
N-tert-butyl-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497633
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 9393495
1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 71796119
(3S)-N-(2-cyanophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393260
1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113186133

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 9391934) is (3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)N(CC#N)CC#N)CC2=O)cc1C.
What is the InChIKey of (3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ITFISXWHKQOMHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-12-3-4-15(9-13(12)2)21-11-14(10-16(21)22)17(23)20(7-5-18)8-6-19/h3-4,9,14H,7-8,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9391934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).