(3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide

C13H18N4O2 — CID 9352289

IUPAC(3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@@H](C(=O)N(CC#N)CC#N)CC1=O
InChIInChI=1S/C13H18N4O2/c1-13(2,3)17-9-10(8-11(17)18)12(19)16(6-4-14)7-5-15/h10H,6-9H2,1-3H3/t10-/m0/s1
InChIKeyKQHVFJWXYNTVJU-JTQLQIEISA-N
MW262.31 g/mol
LogP0.51
Rot. Bonds3

About (3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9352289) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9352289
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1C[C@@H](C(=O)N(CC#N)CC#N)CC1=O
InChIInChI=1S/C13H18N4O2/c1-13(2,3)17-9-10(8-11(17)18)12(19)16(6-4-14)7-5-15/h10H,6-9H2,1-3H3/t10-/m0/s1
InChIKeyKQHVFJWXYNTVJU-JTQLQIEISA-N
XLogP0.51
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.51
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)-1-tert-butyl-5-oxopyrrolidine-3-carboxylic acid
CID 735283
(3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388753
(3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9391934
(3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97122756
1-tert-butyl-N-ethyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 17081121
1-tert-butyl-N-ethyl-5-oxo-N-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxamide
CID 70767990
methyl (3R)-1-tert-butyl-5-oxopyrrolidine-3-carboxylate
CID 92755216
1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 131949171
N-(2-aminoethyl)-1-tert-butyl-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120885635
(3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9373848
(3S)-N,N-bis(cyanomethyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351324
(3S)-N-benzyl-1-tert-butyl-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 9352300

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide (CID 9352289) is (3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1C[C@@H](C(=O)N(CC#N)CC#N)CC1=O.
What is the InChIKey of (3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KQHVFJWXYNTVJU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N4O2/c1-13(2,3)17-9-10(8-11(17)18)12(19)16(6-4-14)7-5-15/h10H,6-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 262.31 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-N,N-bis(cyanomethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9352289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).