(4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one

C19H26N2O7 — CID 172684709

IUPAC(4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one
SMILESCOc1cc(OC)cc([C@@H]2COC(=O)N2C(=O)C[C@H](CC(C)C)C[N+](=O)[O-])c1
InChIInChI=1S/C19H26N2O7/c1-12(2)5-13(10-20(24)25)6-18(22)21-17(11-28-19(21)23)14-7-15(26-3)9-16(8-14)27-4/h7-9,12-13,17H,5-6,10-11H2,1-4H3/t13-,17-/m0/s1
InChIKeyAWMDIEFQYWONJX-GUYCJALGSA-N
MW394.42 g/mol
LogP3.05
Rot. Bonds9

About (4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one

(4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one (PubChem CID 172684709) has the molecular formula C19H26N2O7 and a molecular weight of 394.42 g/mol. Its IUPAC name is (4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one
PubChem CID172684709
Molecular FormulaC19H26N2O7
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name(4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one
SMILESCOc1cc(OC)cc([C@@H]2COC(=O)N2C(=O)C[C@H](CC(C)C)C[N+](=O)[O-])c1
InChIInChI=1S/C19H26N2O7/c1-12(2)5-13(10-20(24)25)6-18(22)21-17(11-28-19(21)23)14-7-15(26-3)9-16(8-14)27-4/h7-9,12-13,17H,5-6,10-11H2,1-4H3/t13-,17-/m0/s1
InChIKeyAWMDIEFQYWONJX-GUYCJALGSA-N
XLogP3.05
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one 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

4-benzyl-3-[5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one
CID 175247262
(4R)-3-[(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134985435
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4S)-3-[(3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102004114
(4S)-4-phenyl-3-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 15472864
(4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one
CID 57065946
(4R)-3-[3-(3-methoxyphenyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15314141
potassium 5-methyl-3-(nitromethyl)hexanoic acid
CID 87239711
(4-nitrophenyl) 4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 22048857
3-[3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 70944339
(4S)-3-[(3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101174120
(4S)-3-[3-(2,6-dichloro-4-pyridinyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 174188865

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one (CID 172684709) is (4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one is COc1cc(OC)cc([C@@H]2COC(=O)N2C(=O)C[C@H](CC(C)C)C[N+](=O)[O-])c1.
What is the InChIKey of (4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one?
The InChIKey is AWMDIEFQYWONJX-GUYCJALGSA-N. The full InChI is InChI=1S/C19H26N2O7/c1-12(2)5-13(10-20(24)25)6-18(22)21-17(11-28-19(21)23)14-7-15(26-3)9-16(8-14)27-4/h7-9,12-13,17H,5-6,10-11H2,1-4H3/t13-,17-/m0/s1.
What are the key properties of (4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one?
(4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one has a molecular weight of 394.42 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,5-dimethoxyphenyl)-3-[(3S)-5-methyl-3-(nitromethyl)hexanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 172684709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).