3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile

C8H14N2O — CID 63905158

IUPAC3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile
SMILESCC(CC#N)N1CC[C@H](O)C1
InChIInChI=1S/C8H14N2O/c1-7(2-4-9)10-5-3-8(11)6-10/h7-8,11H,2-3,5-6H2,1H3/t7?,8-/m0/s1
InChIKeyVFYFEHYXOUQJFL-MQWKRIRWSA-N
MW154.21 g/mol
LogP0.36
Rot. Bonds2

About 3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile

3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile (PubChem CID 63905158) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile
PubChem CID63905158
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile
SMILESCC(CC#N)N1CC[C@H](O)C1
InChIInChI=1S/C8H14N2O/c1-7(2-4-9)10-5-3-8(11)6-10/h7-8,11H,2-3,5-6H2,1H3/t7?,8-/m0/s1
InChIKeyVFYFEHYXOUQJFL-MQWKRIRWSA-N
XLogP0.36
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile?
The IUPAC name of 3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile (CID 63905158) is 3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile.
What is the SMILES notation for 3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile?
The canonical SMILES for 3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile is CC(CC#N)N1CC[C@H](O)C1.
What is the InChIKey of 3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile?
The InChIKey is VFYFEHYXOUQJFL-MQWKRIRWSA-N. The full InChI is InChI=1S/C8H14N2O/c1-7(2-4-9)10-5-3-8(11)6-10/h7-8,11H,2-3,5-6H2,1H3/t7?,8-/m0/s1.
What are the key properties of 3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile?
3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile has a molecular weight of 154.21 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-hydroxypyrrolidin-1-yl]butanenitrile is sourced from PubChem (CID 63905158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).