[(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate

C17H16ClNO3 — CID 102226257

IUPAC[(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate
SMILESCN(C(=O)[C@H](Cl)[C@H](OC=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16ClNO3/c1-19(14-10-6-3-7-11-14)17(21)15(18)16(22-12-20)13-8-4-2-5-9-13/h2-12,15-16H,1H3/t15-,16-/m1/s1
InChIKeyIODLJJIAQMBSSK-HZPDHXFCSA-N
MW317.77 g/mol
LogP3.17
Rot. Bonds6

About [(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate

[(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate (PubChem CID 102226257) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is [(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate.

Molecular Properties

Compound Name[(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate
PubChem CID102226257
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name[(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate
SMILESCN(C(=O)[C@H](Cl)[C@H](OC=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16ClNO3/c1-19(14-10-6-3-7-11-14)17(21)15(18)16(22-12-20)13-8-4-2-5-9-13/h2-12,15-16H,1H3/t15-,16-/m1/s1
InChIKeyIODLJJIAQMBSSK-HZPDHXFCSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate 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

methyl (2S,3S)-2-bromo-3-formyloxy-3-phenylpropanoate
CID 138982221
formic acid;methyl(phenyl)carbamic acid
CID 161284118
2-chloro-N-(4-hydroxyphenyl)-N-methyl-2-phenylacetamide
CID 82110850
[(1S)-2-amino-1-phenylpropyl] formate
CID 118541108
(2R)-N-methyl-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821073
2-hydroxy-2-[1-hydroxy-2-(N-methylanilino)-2-oxoethyl]sulfanyl-N-methyl-N-phenylacetamide
CID 68882246
2,3,3-trifluoro-N-methyl-N-phenylpropanamide
CID 174784767
N-methyl-2-[methyl(methylsulfonyl)amino]-N,2-diphenylacetamide
CID 133224661
[3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate
CID 177084934
methyl 2-chloro-3-phenylbutanoate
CID 62225465
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
CID 100965071
[(1R)-1-phenylethyl] formate
CID 76963066

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate?
The IUPAC name of [(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate (CID 102226257) is [(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate.
What is the SMILES notation for [(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate?
The canonical SMILES for [(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate is CN(C(=O)[C@H](Cl)[C@H](OC=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate?
The InChIKey is IODLJJIAQMBSSK-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-19(14-10-6-3-7-11-14)17(21)15(18)16(22-12-20)13-8-4-2-5-9-13/h2-12,15-16H,1H3/t15-,16-/m1/s1.
What are the key properties of [(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate?
[(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate has a molecular weight of 317.77 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-chloro-3-(N-methylanilino)-3-oxo-1-phenylpropyl] formate is sourced from PubChem (CID 102226257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).