methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate

C13H15Cl2NO4 — CID 69418402

IUPACmethyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(Cl)c(OC)c1)NC(=O)CCl
InChIInChI=1S/C13H15Cl2NO4/c1-19-11-6-8(3-4-9(11)15)5-10(13(18)20-2)16-12(17)7-14/h3-4,6,10H,5,7H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyGIVVOVIDWREMTE-SNVBAGLBSA-N
MW320.17 g/mol
LogP1.79
Rot. Bonds6

About methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate

methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate (PubChem CID 69418402) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate
PubChem CID69418402
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Namemethyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(Cl)c(OC)c1)NC(=O)CCl
InChIInChI=1S/C13H15Cl2NO4/c1-19-11-6-8(3-4-9(11)15)5-10(13(18)20-2)16-12(17)7-14/h3-4,6,10H,5,7H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyGIVVOVIDWREMTE-SNVBAGLBSA-N
XLogP1.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate
CID 69417562
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate
CID 69419081
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 68616290
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 164901677
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913
dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
CID 18626507
2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one
CID 107623239
2-chloroacetyl chloride;2-chloro-N-(4-chloro-3-methoxyphenyl)acetamide
CID 143179500
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate (CID 69418402) is methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate is COC(=O)[C@@H](Cc1ccc(Cl)c(OC)c1)NC(=O)CCl.
What is the InChIKey of methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate?
The InChIKey is GIVVOVIDWREMTE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c1-19-11-6-8(3-4-9(11)15)5-10(13(18)20-2)16-12(17)7-14/h3-4,6,10H,5,7H2,1-2H3,(H,16,17)/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate?
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate has a molecular weight of 320.17 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate is sourced from PubChem (CID 69418402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).