ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate

C18H19ClN2O5 — CID 44551267

IUPACethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@](C)(O)[C@@H](Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19ClN2O5/c1-3-26-17(22)18(2,23)16(20-14-8-6-13(19)7-9-14)12-4-10-15(11-5-12)21(24)25/h4-11,16,20,23H,3H2,1-2H3/t16-,18+/m0/s1
InChIKeyOMDBZMHVVCLNSV-FUHWJXTLSA-N
MW378.81 g/mol
LogP3.72
Rot. Bonds7

About ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate

ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate (PubChem CID 44551267) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate
PubChem CID44551267
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Nameethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@](C)(O)[C@@H](Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19ClN2O5/c1-3-26-17(22)18(2,23)16(20-14-8-6-13(19)7-9-14)12-4-10-15(11-5-12)21(24)25/h4-11,16,20,23H,3H2,1-2H3/t16-,18+/m0/s1
InChIKeyOMDBZMHVVCLNSV-FUHWJXTLSA-N
XLogP3.72
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate 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

ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
CID 102168134
(1S,2R)-1-(4-chloroanilino)-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102187553
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711
ethyl 2-hydroxy-4-(4-nitroanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 19578777
ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate
CID 10548399
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate
CID 175070087
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133437
methyl 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
CID 12000204
ethyl 2,6-bis(4-nitroanilino)hexanoate
CID 58794811
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate (CID 44551267) is ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate is CCOC(=O)[C@](C)(O)[C@@H](Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate?
The InChIKey is OMDBZMHVVCLNSV-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-3-26-17(22)18(2,23)16(20-14-8-6-13(19)7-9-14)12-4-10-15(11-5-12)21(24)25/h4-11,16,20,23H,3H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate?
ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate has a molecular weight of 378.81 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(4-chloroanilino)-2-hydroxy-2-methyl-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 44551267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).