(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate

C24H23N3O10 — CID 70428953

IUPAC(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate
SMILESO=C1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)(N2OCC[C@H](NC(=O)OCc3ccccc3)C2=O)O1
InChIInChI=1S/C24H23N3O10/c28-20-10-12-24(37-20,22(30)34-14-17-6-8-18(9-7-17)27(32)33)26-21(29)19(11-13-36-26)25-23(31)35-15-16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H,25,31)/t19-,24?/m0/s1
InChIKeyPQCLHBMOSJPHDI-XGLRFROISA-N
MW513.46 g/mol
LogP2.13
Rot. Bonds8

About (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate

(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate (PubChem CID 70428953) has the molecular formula C24H23N3O10 and a molecular weight of 513.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate
PubChem CID70428953
Molecular FormulaC24H23N3O10
Molecular Weight513.46 g/mol
Exact Mass513.14
IUPAC Name(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate
SMILESO=C1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)(N2OCC[C@H](NC(=O)OCc3ccccc3)C2=O)O1
InChIInChI=1S/C24H23N3O10/c28-20-10-12-24(37-20,22(30)34-14-17-6-8-18(9-7-17)27(32)33)26-21(29)19(11-13-36-26)25-23(31)35-15-16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H,25,31)/t19-,24?/m0/s1
InChIKeyPQCLHBMOSJPHDI-XGLRFROISA-N
XLogP2.13
TPSA163.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 14798654
methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate
CID 67901966
(4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 67902201
(4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 67902542
(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]-3-phenylsulfanyloxolane-2-carboxylate
CID 67902342
benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 14095994
benzhydryl 2-[(4S)-4-[(2-aminoacetyl)-[(4-nitrophenyl)methoxycarbonyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905971
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
5-oxo-2-[(4S)-3-oxo-4-[(2-phenylacetyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylic acid
CID 14164552
benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate
CID 177357731
2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 19869160
sodium 5-oxo-2-[(4S)-3-oxo-4-(N-[2-(phenylmethoxycarbonylamino)acetyl]anilino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 67906295

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate (CID 70428953) is (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate is O=C1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)(N2OCC[C@H](NC(=O)OCc3ccccc3)C2=O)O1.
What is the InChIKey of (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate?
The InChIKey is PQCLHBMOSJPHDI-XGLRFROISA-N. The full InChI is InChI=1S/C24H23N3O10/c28-20-10-12-24(37-20,22(30)34-14-17-6-8-18(9-7-17)27(32)33)26-21(29)19(11-13-36-26)25-23(31)35-15-16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H,25,31)/t19-,24?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate?
(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate has a molecular weight of 513.46 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate is sourced from PubChem (CID 70428953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).