[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate

C17H18N2O5 — CID 7855040

IUPAC[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)COc1ccc(C(=O)CC)cc1
InChIInChI=1S/C17H18N2O5/c1-3-15(20)12-4-6-13(7-5-12)23-10-17(22)24-9-16(21)14(8-18)11(2)19/h4-7,14,19H,3,9-10H2,1-2H3/b19-11+/t14-/m0/s1
InChIKeySZNPOTCFTUXGJM-YRIIZNAFSA-N
MW330.34 g/mol
LogP1.95
Rot. Bonds9

About [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate

[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate (PubChem CID 7855040) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate
PubChem CID7855040
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)COc1ccc(C(=O)CC)cc1
InChIInChI=1S/C17H18N2O5/c1-3-15(20)12-4-6-13(7-5-12)23-10-17(22)24-9-16(21)14(8-18)11(2)19/h4-7,14,19H,3,9-10H2,1-2H3/b19-11+/t14-/m0/s1
InChIKeySZNPOTCFTUXGJM-YRIIZNAFSA-N
XLogP1.95
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate 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

[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(3,4-dimethylphenoxy)acetate
CID 7988052
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
CID 7932944
(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate
CID 7247404
(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827117
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855024
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
(3-cyano-4-imino-2-oxopentyl) 3-(3-bromophenoxy)propanoate
CID 7880284
3-methylbutyl 2-(4-propanoylphenoxy)acetate
CID 86914486
(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate
CID 8000893
(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate
CID 7839230
(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate
CID 7855036

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate?
The IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate (CID 7855040) is [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)COc1ccc(C(=O)CC)cc1.
What is the InChIKey of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate?
The InChIKey is SZNPOTCFTUXGJM-YRIIZNAFSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-3-15(20)12-4-6-13(7-5-12)23-10-17(22)24-9-16(21)14(8-18)11(2)19/h4-7,14,19H,3,9-10H2,1-2H3/b19-11+/t14-/m0/s1.
What are the key properties of [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate?
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate has a molecular weight of 330.34 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 7855040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).