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

C30H27N3O10 — CID 67902542

IUPAC(4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
SMILESO=C(N[C@H]1CON(C2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC(Cc3ccccc3)C(=O)O2)C1=O)OCc1ccccc1
InChIInChI=1S/C30H27N3O10/c34-26-25(31-29(37)41-18-21-9-5-2-6-10-21)19-42-32(26)30(16-23(27(35)43-30)15-20-7-3-1-4-8-20)28(36)40-17-22-11-13-24(14-12-22)33(38)39/h1-14,23,25H,15-19H2,(H,31,37)/t23?,25-,30?/m0/s1
InChIKeyZHYOGNPMTOHTSH-ALHPXQGGSA-N
MW589.56 g/mol
LogP3.21
Rot. Bonds10

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

(4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate (PubChem CID 67902542) has the molecular formula C30H27N3O10 and a molecular weight of 589.56 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
PubChem CID67902542
Molecular FormulaC30H27N3O10
Molecular Weight589.56 g/mol
Exact Mass589.17
IUPAC Name(4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
SMILESO=C(N[C@H]1CON(C2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC(Cc3ccccc3)C(=O)O2)C1=O)OCc1ccccc1
InChIInChI=1S/C30H27N3O10/c34-26-25(31-29(37)41-18-21-9-5-2-6-10-21)19-42-32(26)30(16-23(27(35)43-30)15-20-7-3-1-4-8-20)28(36)40-17-22-11-13-24(14-12-22)33(38)39/h1-14,23,25H,15-19H2,(H,31,37)/t23?,25-,30?/m0/s1
InChIKeyZHYOGNPMTOHTSH-ALHPXQGGSA-N
XLogP3.21
TPSA163.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.56
LogP ≤ 53.21
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-methyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 67902201
(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
2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-4-benzyl-5-oxooxolane-2-carboxylic acid
CID 173367633
(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
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 (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 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate (CID 67902542) is (4-nitrophenyl)methyl 4-benzyl-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-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate is O=C(N[C@H]1CON(C2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC(Cc3ccccc3)C(=O)O2)C1=O)OCc1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The InChIKey is ZHYOGNPMTOHTSH-ALHPXQGGSA-N. The full InChI is InChI=1S/C30H27N3O10/c34-26-25(31-29(37)41-18-21-9-5-2-6-10-21)19-42-32(26)30(16-23(27(35)43-30)15-20-7-3-1-4-8-20)28(36)40-17-22-11-13-24(14-12-22)33(38)39/h1-14,23,25H,15-19H2,(H,31,37)/t23?,25-,30?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
(4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate has a molecular weight of 589.56 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-benzyl-5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate is sourced from PubChem (CID 67902542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).