methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate

C11H10ClNO2 — CID 97291393

IUPACmethyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
SMILES[C-]#[N+][C@H](Cc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C11H10ClNO2/c1-13-10(11(14)15-2)7-8-3-5-9(12)6-4-8/h3-6,10H,7H2,2H3/t10-/m1/s1
InChIKeyXIXDXCNDQCGKDG-SNVBAGLBSA-N
MW223.66 g/mol
LogP2.34
Rot. Bonds3

About methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate

methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate (PubChem CID 97291393) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
PubChem CID97291393
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namemethyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
SMILES[C-]#[N+][C@H](Cc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C11H10ClNO2/c1-13-10(11(14)15-2)7-8-3-5-9(12)6-4-8/h3-6,10H,7H2,2H3/t10-/m1/s1
InChIKeyXIXDXCNDQCGKDG-SNVBAGLBSA-N
XLogP2.34
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(4-fluorophenyl)-2-isocyanopropanoate
CID 97291386
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
methyl 3-(4-chlorophenyl)-2-cyclopropylpropanoate
CID 170904406
3-(4-chlorophenyl)-N-methoxy-2-methylpropanamide
CID 110618089
methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate
CID 102381122
2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid
CID 10684813
methyl 3-chloro-4-(4-chlorophenyl)butanoate
CID 82352044
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate?
The IUPAC name of methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate (CID 97291393) is methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate.
What is the SMILES notation for methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate?
The canonical SMILES for methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate is [C-]#[N+][C@H](Cc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate?
The InChIKey is XIXDXCNDQCGKDG-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-13-10(11(14)15-2)7-8-3-5-9(12)6-4-8/h3-6,10H,7H2,2H3/t10-/m1/s1.
What are the key properties of methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate?
methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate has a molecular weight of 223.66 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate is sourced from PubChem (CID 97291393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).