4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile

C8H15N3 — CID 94340658

IUPAC4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile
SMILESN#CCCCN1CC[C@H](N)C1
InChIInChI=1S/C8H15N3/c9-4-1-2-5-11-6-3-8(10)7-11/h8H,1-3,5-7,10H2/t8-/m0/s1
InChIKeyNMDQUAFGLDCVAQ-QMMMGPOBSA-N
MW153.23 g/mol
LogP0.32
Rot. Bonds3

About 4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile

4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile (PubChem CID 94340658) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile
PubChem CID94340658
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile
SMILESN#CCCCN1CC[C@H](N)C1
InChIInChI=1S/C8H15N3/c9-4-1-2-5-11-6-3-8(10)7-11/h8H,1-3,5-7,10H2/t8-/m0/s1
InChIKeyNMDQUAFGLDCVAQ-QMMMGPOBSA-N
XLogP0.32
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Aminopyrrolidine-1-carbonitrile
CID 142486487
2-Amino-3-(3,3-difluoropyrrolidin-1-yl)butanenitrile
CID 164657673
3-Amino-3-cyano-1-cyclopropyl-pyrrolidine
CID 22063274
2-Pyrrolidin-1-ylbutane-1,4-diamine
CID 54231600
3-(Pyrrolidin-3-ylamino)propanenitrile
CID 55264679
2-[(3R)-3-aminopyrrolidin-1-yl]acetonitrile
CID 55284657
3-[(3S)-3-Pyrrolidinylamino]-propanenitrile
CID 55287554
CID 57541012
CID 57541012
((S)-3-amino-pyrrolidin-1-yl)-acetonitrile
CID 57640177
(3R,4S)-4-amino-1-propan-2-ylpyrrolidine-3-carbonitrile
CID 58029743
(3R,4R)-4-amino-1-methylpyrrolidine-3-carbonitrile
CID 58029750
(3S,4S)-4-amino-1-methylpyrrolidine-3-carbonitrile
CID 58030029

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile?
The IUPAC name of 4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile (CID 94340658) is 4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile?
The canonical SMILES for 4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile is N#CCCCN1CC[C@H](N)C1.
What is the InChIKey of 4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile?
The InChIKey is NMDQUAFGLDCVAQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15N3/c9-4-1-2-5-11-6-3-8(10)7-11/h8H,1-3,5-7,10H2/t8-/m0/s1.
What are the key properties of 4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile?
4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile has a molecular weight of 153.23 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminopyrrolidin-1-yl]butanenitrile is sourced from PubChem (CID 94340658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).