(3R)-3-(4-oxopiperidin-1-yl)butanenitrile

C9H14N2O — CID 68972438

IUPAC(3R)-3-(4-oxopiperidin-1-yl)butanenitrile
SMILESC[C@H](CC#N)N1CCC(=O)CC1
InChIInChI=1S/C9H14N2O/c1-8(2-5-10)11-6-3-9(12)4-7-11/h8H,2-4,6-7H2,1H3/t8-/m1/s1
InChIKeySISKQSXCCCYBCI-MRVPVSSYSA-N
MW166.22 g/mol
LogP0.95
Rot. Bonds2

About (3R)-3-(4-oxopiperidin-1-yl)butanenitrile

(3R)-3-(4-oxopiperidin-1-yl)butanenitrile (PubChem CID 68972438) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (3R)-3-(4-oxopiperidin-1-yl)butanenitrile.

Molecular Properties

Compound Name(3R)-3-(4-oxopiperidin-1-yl)butanenitrile
PubChem CID68972438
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(3R)-3-(4-oxopiperidin-1-yl)butanenitrile
SMILESC[C@H](CC#N)N1CCC(=O)CC1
InChIInChI=1S/C9H14N2O/c1-8(2-5-10)11-6-3-9(12)4-7-11/h8H,2-4,6-7H2,1H3/t8-/m1/s1
InChIKeySISKQSXCCCYBCI-MRVPVSSYSA-N
XLogP0.95
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-oxopiperidin-1-yl)butanenitrile?
The IUPAC name of (3R)-3-(4-oxopiperidin-1-yl)butanenitrile (CID 68972438) is (3R)-3-(4-oxopiperidin-1-yl)butanenitrile.
What is the SMILES notation for (3R)-3-(4-oxopiperidin-1-yl)butanenitrile?
The canonical SMILES for (3R)-3-(4-oxopiperidin-1-yl)butanenitrile is C[C@H](CC#N)N1CCC(=O)CC1.
What is the InChIKey of (3R)-3-(4-oxopiperidin-1-yl)butanenitrile?
The InChIKey is SISKQSXCCCYBCI-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-8(2-5-10)11-6-3-9(12)4-7-11/h8H,2-4,6-7H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-3-(4-oxopiperidin-1-yl)butanenitrile?
(3R)-3-(4-oxopiperidin-1-yl)butanenitrile has a molecular weight of 166.22 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-oxopiperidin-1-yl)butanenitrile is sourced from PubChem (CID 68972438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).