methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate

C12H12ClF2NO3 — CID 69417562

IUPACmethyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(F)c(F)c1)NC(=O)CCl
InChIInChI=1S/C12H12ClF2NO3/c1-19-12(18)10(16-11(17)6-13)5-7-2-3-8(14)9(15)4-7/h2-4,10H,5-6H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyANWHVMVVLQTXSO-SNVBAGLBSA-N
MW291.68 g/mol
LogP1.40
Rot. Bonds5

About methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate

methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate (PubChem CID 69417562) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate
PubChem CID69417562
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Namemethyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(F)c(F)c1)NC(=O)CCl
InChIInChI=1S/C12H12ClF2NO3/c1-19-12(18)10(16-11(17)6-13)5-7-2-3-8(14)9(15)4-7/h2-4,10H,5-6H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyANWHVMVVLQTXSO-SNVBAGLBSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluoro-3-methylphenyl)propanoate
CID 69419081
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate
CID 69418402
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate
CID 8541759
methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate
CID 103493208
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
(2R)-3-(3,4-difluorophenyl)-N-methyl-2-(methylamino)propanamide
CID 10561294
methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 43311461
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate (CID 69417562) is methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate is COC(=O)[C@@H](Cc1ccc(F)c(F)c1)NC(=O)CCl.
What is the InChIKey of methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate?
The InChIKey is ANWHVMVVLQTXSO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12ClF2NO3/c1-19-12(18)10(16-11(17)6-13)5-7-2-3-8(14)9(15)4-7/h2-4,10H,5-6H2,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate?
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate has a molecular weight of 291.68 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate is sourced from PubChem (CID 69417562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).