(2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide

C9H14N2O2 — CID 130668795

IUPAC(2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)NC1(C#N)CC1
InChIInChI=1S/C9H14N2O2/c1-6(2)7(12)8(13)11-9(5-10)3-4-9/h6-7,12H,3-4H2,1-2H3,(H,11,13)/t7-/m0/s1
InChIKeyKPSNIBNKDUUMIG-ZETCQYMHSA-N
MW182.22 g/mol
LogP0.18
Rot. Bonds3

About (2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide

(2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide (PubChem CID 130668795) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide
PubChem CID130668795
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)NC1(C#N)CC1
InChIInChI=1S/C9H14N2O2/c1-6(2)7(12)8(13)11-9(5-10)3-4-9/h6-7,12H,3-4H2,1-2H3,(H,11,13)/t7-/m0/s1
InChIKeyKPSNIBNKDUUMIG-ZETCQYMHSA-N
XLogP0.18
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide (CID 130668795) is (2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide?
The InChIKey is KPSNIBNKDUUMIG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6(2)7(12)8(13)11-9(5-10)3-4-9/h6-7,12H,3-4H2,1-2H3,(H,11,13)/t7-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide?
(2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide has a molecular weight of 182.22 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 130668795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).