(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate

C23H21N3O10 — CID 14798654

IUPAC(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
SMILESO=C1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)(N2OC[C@H](NC(=O)OCc3ccccc3)C2=O)O1
InChIInChI=1S/C23H21N3O10/c27-19-10-11-23(36-19,21(29)33-12-16-6-8-17(9-7-16)26(31)32)25-20(28)18(14-35-25)24-22(30)34-13-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,24,30)/t18-,23?/m0/s1
InChIKeyXPVBVMXYLIKOTB-XNUZUHMRSA-N
MW499.43 g/mol
LogP1.74
Rot. Bonds8

About (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate

(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate (PubChem CID 14798654) has the molecular formula C23H21N3O10 and a molecular weight of 499.43 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
PubChem CID14798654
Molecular FormulaC23H21N3O10
Molecular Weight499.43 g/mol
Exact Mass499.12
IUPAC Name(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
SMILESO=C1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)(N2OC[C@H](NC(=O)OCc3ccccc3)C2=O)O1
InChIInChI=1S/C23H21N3O10/c27-19-10-11-23(36-19,21(29)33-12-16-6-8-17(9-7-16)26(31)32)25-20(28)18(14-35-25)24-22(30)34-13-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,24,30)/t18-,23?/m0/s1
InChIKeyXPVBVMXYLIKOTB-XNUZUHMRSA-N
XLogP1.74
TPSA163.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 51.74
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)oxazinan-2-yl]oxolane-2-carboxylate
CID 70428953
(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
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 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
5-oxo-2-[(4S)-3-oxo-4-[(2-phenylacetyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylic acid
CID 14164552
2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 19869160
2-[(4S)-4-(2-methylpropoxycarbonylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
CID 67905969
5-oxo-2-[(4S)-3-oxo-4-(2-trimethylsilylethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylic acid
CID 14095822
sodium 2-[(4S)-4-(2-methylpropoxycarbonylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905968

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate (CID 14798654) is (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate is O=C1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)(N2OC[C@H](NC(=O)OCc3ccccc3)C2=O)O1.
What is the InChIKey of (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The InChIKey is XPVBVMXYLIKOTB-XNUZUHMRSA-N. The full InChI is InChI=1S/C23H21N3O10/c27-19-10-11-23(36-19,21(29)33-12-16-6-8-17(9-7-16)26(31)32)25-20(28)18(14-35-25)24-22(30)34-13-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,24,30)/t18-,23?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate has a molecular weight of 499.43 g/mol, XLogP of 1.74, 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)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate is sourced from PubChem (CID 14798654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).