methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C11H10N2O5 — CID 46889290

IUPACmethyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2ccc([N+](=O)[O-])cc2)=N1
InChIInChI=1S/C11H10N2O5/c1-17-11(14)9-6-18-10(12-9)7-2-4-8(5-3-7)13(15)16/h2-5,9H,6H2,1H3/t9-/m0/s1
InChIKeyDPCQOTNRLYXKHU-VIFPVBQESA-N
MW250.21 g/mol
LogP0.91
Rot. Bonds3

About methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46889290) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46889290
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Namemethyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(c2ccc([N+](=O)[O-])cc2)=N1
InChIInChI=1S/C11H10N2O5/c1-17-11(14)9-6-18-10(12-9)7-2-4-8(5-3-7)13(15)16/h2-5,9H,6H2,1H3/t9-/m0/s1
InChIKeyDPCQOTNRLYXKHU-VIFPVBQESA-N
XLogP0.91
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
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 methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate 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

Benzenemethanol, 4-nitro-, 1-acetate
CID 12094
4-(4-Nitrobenzylidene)-2-phenyl-2-oxazolin-5-one
CID 1549989
p-Nitrobenzyl butyrate
CID 147605
2-(4-Nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 244028
(S)-benzyl 2-(4-fluoro-3-nitrophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201213
4-Nitrobenzyl 2-amino-4-methylpentanoate hydrobromide
CID 16682569
5(4H)-Oxazolone, 4-[(4-nitrophenyl)methylene]-2-phenyl-
CID 230001
(Z)-4-(4-Nitrobenzylidene)-2-phenyloxazol-5(4H)-one
CID 1549990
Mono-4-nitrobenzyl Malonate
CID 592642
N-hydroxy-2-(4-nitrophenyl)-4,5-dihydrooxazole-4-carboxamide
CID 10922966
N-ethyl-N-[[(4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine
CID 24828470
N-ethyl-N-[[(4R)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl]ethanamine
CID 24828608

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46889290) is methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1COC(c2ccc([N+](=O)[O-])cc2)=N1.
What is the InChIKey of methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is DPCQOTNRLYXKHU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10N2O5/c1-17-11(14)9-6-18-10(12-9)7-2-4-8(5-3-7)13(15)16/h2-5,9H,6H2,1H3/t9-/m0/s1.
What are the key properties of methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 250.21 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46889290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).