methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate

C20H20N2O8 — CID 59440076

IUPACmethyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1COCN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O8/c1-27-17-8-14(19(23)21-12-29-11-16(21)20(24)28-2)15(22(25)26)9-18(17)30-10-13-6-4-3-5-7-13/h3-9,16H,10-12H2,1-2H3/t16-/m0/s1
InChIKeyJSHIPTRBWIBOKC-INIZCTEOSA-N
MW416.39 g/mol
LogP2.15
Rot. Bonds7

About methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate

methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate (PubChem CID 59440076) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
PubChem CID59440076
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Namemethyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1COCN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O8/c1-27-17-8-14(19(23)21-12-29-11-16(21)20(24)28-2)15(22(25)26)9-18(17)30-10-13-6-4-3-5-7-13/h3-9,16H,10-12H2,1-2H3/t16-/m0/s1
InChIKeyJSHIPTRBWIBOKC-INIZCTEOSA-N
XLogP2.15
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-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

(4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carbaldehyde;methyl (4R)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 157310154
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
methyl (2R)-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-6-nitro-2,3-dihydroindole-2-carboxylate
CID 129406683
(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065
methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 90421133
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
(2S)-4-hydroxy-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 67013733
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
methyl (2S,4R)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89404639
formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone
CID 143515872

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate (CID 59440076) is methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate is COC(=O)[C@@H]1COCN1C(=O)c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate?
The InChIKey is JSHIPTRBWIBOKC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-27-17-8-14(19(23)21-12-29-11-16(21)20(24)28-2)15(22(25)26)9-18(17)30-10-13-6-4-3-5-7-13/h3-9,16H,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate?
methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate has a molecular weight of 416.39 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 59440076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).