(3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

C17H18N4O2 — CID 9388753

IUPAC(3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2C[C@H](C(=O)N(CC#N)CC#N)CC2=O)cc1
InChIInChI=1S/C17H18N4O2/c1-2-13-3-5-15(6-4-13)21-12-14(11-16(21)22)17(23)20(9-7-18)10-8-19/h3-6,14H,2,9-12H2,1H3/t14-/m1/s1
InChIKeyPCIBDHMSWBLHJM-CQSZACIVSA-N
MW310.36 g/mol
LogP1.48
Rot. Bonds5

About (3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9388753) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9388753
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2C[C@H](C(=O)N(CC#N)CC#N)CC2=O)cc1
InChIInChI=1S/C17H18N4O2/c1-2-13-3-5-15(6-4-13)21-12-14(11-16(21)22)17(23)20(9-7-18)10-8-19/h3-6,14H,2,9-12H2,1H3/t14-/m1/s1
InChIKeyPCIBDHMSWBLHJM-CQSZACIVSA-N
XLogP1.48
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.48
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

(3S)-1-(4-ethylphenyl)-5-oxo-N,N-dipropylpyrrolidine-3-carboxamide
CID 9389070
1-(4-ethylphenyl)-5-oxo-N,N-dipropylpyrrolidine-3-carboxamide
CID 17081991
(3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9391934
(3S)-1-(4-ethylphenyl)-N,N-bis(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 9390002
N-butyl-N-ethyl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082044
(3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6922046
(3R)-N-(cyanomethyl)-N-cyclopropyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 52782470
(3R)-1-(4-ethylphenyl)-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 9388957
N,N-diethyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 84504205
(3S)-N,N-diethyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350542
N-(4-cyanophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3620424
(3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351324

Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 9388753) is (3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is CCc1ccc(N2C[C@H](C(=O)N(CC#N)CC#N)CC2=O)cc1.
What is the InChIKey of (3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PCIBDHMSWBLHJM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-2-13-3-5-15(6-4-13)21-12-14(11-16(21)22)17(23)20(9-7-18)10-8-19/h3-6,14H,2,9-12H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9388753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).