3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile

C8H13N3O — CID 105036476

IUPAC3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile
SMILESCC(CC#N)NC1CNC(=O)C1
InChIInChI=1S/C8H13N3O/c1-6(2-3-9)11-7-4-8(12)10-5-7/h6-7,11H,2,4-5H2,1H3,(H,10,12)
InChIKeyGBFNUPZNNMXDEH-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.23
Rot. Bonds3

About 3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile

3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile (PubChem CID 105036476) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile
PubChem CID105036476
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile
SMILESCC(CC#N)NC1CNC(=O)C1
InChIInChI=1S/C8H13N3O/c1-6(2-3-9)11-7-4-8(12)10-5-7/h6-7,11H,2,4-5H2,1H3,(H,10,12)
InChIKeyGBFNUPZNNMXDEH-UHFFFAOYSA-N
XLogP-0.23
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-oxopyrrolidin-3-yl)amino]butanenitrile
CID 106189208
4-(but-3-yn-2-ylamino)pyrrolidin-2-one
CID 106189245
N'-hydroxy-3-[(5-oxopyrrolidin-3-yl)amino]butanimidamide
CID 106189619
3-(thietan-3-ylamino)butanenitrile
CID 126994404
4-(3-hydroxybutan-2-ylamino)pyrrolidin-2-one
CID 106189044
4-[1-(4-bromophenyl)propan-2-ylamino]pyrrolidin-2-one
CID 106184042
(4R)-4-(2-methylpropylamino)pyrrolidin-2-one
CID 139457725
4-(1-cyclobutylethylamino)pyrrolidin-2-one
CID 130978828
5-[(5-oxopyrrolidin-3-yl)amino]pentanenitrile
CID 106188995
3-(2,3-dihydro-1H-inden-2-ylamino)butanenitrile
CID 103830749
N,N-diethyl-2-[(5-oxopyrrolidin-3-yl)amino]propanamide
CID 106188940
3-[(3,5-dimethylcyclohexyl)amino]butanenitrile
CID 64722971

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile?
The IUPAC name of 3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile (CID 105036476) is 3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile.
What is the SMILES notation for 3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile?
The canonical SMILES for 3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile is CC(CC#N)NC1CNC(=O)C1.
What is the InChIKey of 3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile?
The InChIKey is GBFNUPZNNMXDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6(2-3-9)11-7-4-8(12)10-5-7/h6-7,11H,2,4-5H2,1H3,(H,10,12).
What are the key properties of 3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile?
3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile has a molecular weight of 167.21 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxopyrrolidin-3-yl)amino]butanenitrile is sourced from PubChem (CID 105036476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).