methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate

C25H23N3O12 — CID 67901966

IUPACmethyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@H]1ON(C2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CCC(=O)O2)C(=O)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C25H23N3O12/c1-36-22(31)20-19(26-24(33)38-14-15-5-3-2-4-6-15)21(30)27(40-20)25(12-11-18(29)39-25)23(32)37-13-16-7-9-17(10-8-16)28(34)35/h2-10,19-20H,11-14H2,1H3,(H,26,33)/t19-,20-,25?/m0/s1
InChIKeyOOCVTRZRSZBOPY-QGGGIAGFSA-N
MW557.47 g/mol
LogP1.28
Rot. Bonds9

About methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate

methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate (PubChem CID 67901966) has the molecular formula C25H23N3O12 and a molecular weight of 557.47 g/mol. Its IUPAC name is methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate
PubChem CID67901966
Molecular FormulaC25H23N3O12
Molecular Weight557.47 g/mol
Exact Mass557.13
IUPAC Namemethyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@H]1ON(C2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CCC(=O)O2)C(=O)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C25H23N3O12/c1-36-22(31)20-19(26-24(33)38-14-15-5-3-2-4-6-15)21(30)27(40-20)25(12-11-18(29)39-25)23(32)37-13-16-7-9-17(10-8-16)28(34)35/h2-10,19-20H,11-14H2,1H3,(H,26,33)/t19-,20-,25?/m0/s1
InChIKeyOOCVTRZRSZBOPY-QGGGIAGFSA-N
XLogP1.28
TPSA189.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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
(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
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 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]-3-phenylsulfanyloxolane-2-carboxylate
CID 67902342
(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675440
benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 14095994
(4-nitrophenyl)methyl (3R,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675474
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70359388

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate (CID 67901966) is methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate is COC(=O)[C@H]1ON(C2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CCC(=O)O2)C(=O)[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate?
The InChIKey is OOCVTRZRSZBOPY-QGGGIAGFSA-N. The full InChI is InChI=1S/C25H23N3O12/c1-36-22(31)20-19(26-24(33)38-14-15-5-3-2-4-6-15)21(30)27(40-20)25(12-11-18(29)39-25)23(32)37-13-16-7-9-17(10-8-16)28(34)35/h2-10,19-20H,11-14H2,1H3,(H,26,33)/t19-,20-,25?/m0/s1.
What are the key properties of methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate?
methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate has a molecular weight of 557.47 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 67901966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).