[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate

C13H14N2O3 — CID 7851291

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
SMILESCCC(=O)O[C@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H14N2O3/c1-3-12(16)18-9(2)13(17)15-11-7-5-4-6-10(11)8-14/h4-7,9H,3H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyPVWCBCUHCLXETA-SECBINFHSA-N
MW246.27 g/mol
LogP1.84
Rot. Bonds4

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate (PubChem CID 7851291) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
PubChem CID7851291
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
SMILESCCC(=O)O[C@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H14N2O3/c1-3-12(16)18-9(2)13(17)15-11-7-5-4-6-10(11)8-14/h4-7,9H,3H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyPVWCBCUHCLXETA-SECBINFHSA-N
XLogP1.84
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 8013529
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791157
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673374
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013723
4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851695
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132731
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911911
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773290
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 46791832
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate
CID 8792692
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402
N-(2-cyanophenyl)-2-(2-propoxyethoxy)propanamide
CID 63686205

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate (CID 7851291) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate is CCC(=O)O[C@H](C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate?
The InChIKey is PVWCBCUHCLXETA-SECBINFHSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-12(16)18-9(2)13(17)15-11-7-5-4-6-10(11)8-14/h4-7,9H,3H2,1-2H3,(H,15,17)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate has a molecular weight of 246.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate is sourced from PubChem (CID 7851291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).