[(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate

C26H30N2O7 — CID 10480393

IUPAC[(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate
SMILESCCCCC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C26H30N2O7/c1-4-5-7-12-22(34-25(30)20-13-15-21(16-14-20)28(32)33)17(2)24(29)27-18(3)23(35-26(27)31)19-10-8-6-9-11-19/h6,8-11,13-18,22-23H,4-5,7,12H2,1-3H3/t17-,18-,22-,23-/m1/s1
InChIKeyXETPXZQYCPBBDS-DPZOUVDISA-N
MW482.53 g/mol
LogP5.45
Rot. Bonds10

About [(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate

[(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate (PubChem CID 10480393) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is [(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate
PubChem CID10480393
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name[(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate
SMILESCCCCC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C26H30N2O7/c1-4-5-7-12-22(34-25(30)20-13-15-21(16-14-20)28(32)33)17(2)24(29)27-18(3)23(35-26(27)31)19-10-8-6-9-11-19/h6,8-11,13-18,22-23H,4-5,7,12H2,1-3H3/t17-,18-,22-,23-/m1/s1
InChIKeyXETPXZQYCPBBDS-DPZOUVDISA-N
XLogP5.45
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate 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-[4-(Benzyloxy)piperidino]butyl-4-nitrobenzoate
CID 10112356
3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid 2-(4-nitro-phenyl)-ethyl ester
CID 44279097
Benzyl 1-(2-nitrobenzoyl)prolinate
CID 2966812
4-Nitro-benzoic acid 8-aza-bicyclo[3.2.1]oct-6-yl ester
CID 44318736
[(3R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 44570618
2-(4-nitrophenyl)ethyl (3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 45259703
2-(4-nitrophenyl)ethyl (2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46877835
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-nitrobenzoate
CID 2402200
[2-(N-methylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2432422
2-[(4-Nitrobenzoyl)amino]ethyl 4-nitrobenzoate
CID 2726054
[1-(Cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 16277594
2-Diethylaminoethyl 4-nitrobenzoate
CID 189018

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate (CID 10480393) is [(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate is CCCCC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of [(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate?
The InChIKey is XETPXZQYCPBBDS-DPZOUVDISA-N. The full InChI is InChI=1S/C26H30N2O7/c1-4-5-7-12-22(34-25(30)20-13-15-21(16-14-20)28(32)33)17(2)24(29)27-18(3)23(35-26(27)31)19-10-8-6-9-11-19/h6,8-11,13-18,22-23H,4-5,7,12H2,1-3H3/t17-,18-,22-,23-/m1/s1.
What are the key properties of [(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate?
[(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate has a molecular weight of 482.53 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxooctan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 10480393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).