N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide

C12H19N3O2 — CID 70681470

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C12H19N3O2/c1-9(2)6-11(16)14-8-12(17)15-5-3-4-10(15)7-13/h9-10H,3-6,8H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyXCXDAEWFUWZUBU-JTQLQIEISA-N
MW237.30 g/mol
LogP0.66
Rot. Bonds4

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide (PubChem CID 70681470) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide
PubChem CID70681470
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C12H19N3O2/c1-9(2)6-11(16)14-8-12(17)15-5-3-4-10(15)7-13/h9-10H,3-6,8H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyXCXDAEWFUWZUBU-JTQLQIEISA-N
XLogP0.66
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide (CID 70681470) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide is CC(C)CC(=O)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is XCXDAEWFUWZUBU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(2)6-11(16)14-8-12(17)15-5-3-4-10(15)7-13/h9-10H,3-6,8H2,1-2H3,(H,14,16)/t10-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 237.30 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 70681470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).