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

C24H23N3O10 — CID 67902201

IUPAC(4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
SMILESCC1CC(C(=O)OCc2ccc([N+](=O)[O-])cc2)(N2OC[C@H](NC(=O)OCc3ccccc3)C2=O)OC1=O
InChIInChI=1S/C24H23N3O10/c1-15-11-24(37-21(15)29,22(30)34-12-17-7-9-18(10-8-17)27(32)33)26-20(28)19(14-36-26)25-23(31)35-13-16-5-3-2-4-6-16/h2-10,15,19H,11-14H2,1H3,(H,25,31)/t15?,19-,24?/m0/s1
InChIKeyCHQUYYWTTJLDTQ-ZEVUCKTBSA-N
MW513.46 g/mol
LogP1.99
Rot. Bonds8

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

(4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate (PubChem CID 67902201) has the molecular formula C24H23N3O10 and a molecular weight of 513.46 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
PubChem CID67902201
Molecular FormulaC24H23N3O10
Molecular Weight513.46 g/mol
Exact Mass513.14
IUPAC Name(4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
SMILESCC1CC(C(=O)OCc2ccc([N+](=O)[O-])cc2)(N2OC[C@H](NC(=O)OCc3ccccc3)C2=O)OC1=O
InChIInChI=1S/C24H23N3O10/c1-15-11-24(37-21(15)29,22(30)34-12-17-7-9-18(10-8-17)27(32)33)26-20(28)19(14-36-26)25-23(31)35-13-16-5-3-2-4-6-16/h2-10,15,19H,11-14H2,1H3,(H,25,31)/t15?,19-,24?/m0/s1
InChIKeyCHQUYYWTTJLDTQ-ZEVUCKTBSA-N
XLogP1.99
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 ≤ 51.99
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 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]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 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]-3-phenylsulfanyloxolane-2-carboxylate
CID 67902342
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 N-cyclopentylcarbamate
CID 142246098
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
[(4R)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
CID 57324356
(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70359388
benzyl N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamate;hydrochloride
CID 153383254
benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate
CID 10764861

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate (CID 67902201) is (4-nitrophenyl)methyl 4-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 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate is CC1CC(C(=O)OCc2ccc([N+](=O)[O-])cc2)(N2OC[C@H](NC(=O)OCc3ccccc3)C2=O)OC1=O.
What is the InChIKey of (4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The InChIKey is CHQUYYWTTJLDTQ-ZEVUCKTBSA-N. The full InChI is InChI=1S/C24H23N3O10/c1-15-11-24(37-21(15)29,22(30)34-12-17-7-9-18(10-8-17)27(32)33)26-20(28)19(14-36-26)25-23(31)35-13-16-5-3-2-4-6-16/h2-10,15,19H,11-14H2,1H3,(H,25,31)/t15?,19-,24?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
(4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate has a molecular weight of 513.46 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate is sourced from PubChem (CID 67902201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).