[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate

C15H18ClNO4 — CID 8616994

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C15H18ClNO4/c1-4-7-17-15(19)10(2)21-14(18)9-11-8-12(16)5-6-13(11)20-3/h4-6,8,10H,1,7,9H2,2-3H3,(H,17,19)/t10-/m0/s1
InChIKeyPDZZXOFDDGPTMM-JTQLQIEISA-N
MW311.77 g/mol
LogP2.12
Rot. Bonds7

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate (PubChem CID 8616994) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
PubChem CID8616994
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C15H18ClNO4/c1-4-7-17-15(19)10(2)21-14(18)9-11-8-12(16)5-6-13(11)20-3/h4-6,8,10H,1,7,9H2,2-3H3,(H,17,19)/t10-/m0/s1
InChIKeyPDZZXOFDDGPTMM-JTQLQIEISA-N
XLogP2.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)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

[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617140
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616935
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617185
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylpropanamide
CID 60881074
2-(4-chloro-2-formylphenoxy)-N-prop-2-enylpropanamide
CID 43324815
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617258
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-enylpropanamide
CID 104666115
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
CID 9385372
5-chloro-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]oxybenzenesulfonyl chloride
CID 82921733
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 124561296
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-prop-2-enylpropanamide
CID 53281524
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8953984

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate (CID 8616994) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate is C=CCNC(=O)[C@H](C)OC(=O)Cc1cc(Cl)ccc1OC.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate?
The InChIKey is PDZZXOFDDGPTMM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-4-7-17-15(19)10(2)21-14(18)9-11-8-12(16)5-6-13(11)20-3/h4-6,8,10H,1,7,9H2,2-3H3,(H,17,19)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate has a molecular weight of 311.77 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate is sourced from PubChem (CID 8616994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).