(4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate

C23H25N3O9S — CID 15416782

IUPAC(4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C23H25N3O9S/c1-23(2,3)35-22(29)24-18-13-25(19(18)27)20(36(32,33)17-7-5-4-6-8-17)21(28)34-14-15-9-11-16(12-10-15)26(30)31/h4-12,18,20H,13-14H2,1-3H3,(H,24,29)/t18-,20?/m0/s1
InChIKeyLWLRZVUQMIETJY-LROBGIAVSA-N
MW519.53 g/mol
LogP2.17
Rot. Bonds8

About (4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate

(4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate (PubChem CID 15416782) has the molecular formula C23H25N3O9S and a molecular weight of 519.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
PubChem CID15416782
Molecular FormulaC23H25N3O9S
Molecular Weight519.53 g/mol
Exact Mass519.13
IUPAC Name(4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C23H25N3O9S/c1-23(2,3)35-22(29)24-18-13-25(19(18)27)20(36(32,33)17-7-5-4-6-8-17)21(28)34-14-15-9-11-16(12-10-15)26(30)31/h4-12,18,20H,13-14H2,1-3H3,(H,24,29)/t18-,20?/m0/s1
InChIKeyLWLRZVUQMIETJY-LROBGIAVSA-N
XLogP2.17
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
CID 15416776
tert-butyl N-[2-oxo-1-(1-phenyl-2-phenylmethoxyethyl)azetidin-3-yl]carbamate
CID 3988979
(4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
CID 13489005
(4-nitrophenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
(4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
CID 70417354
(4-nitrophenyl)methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanyl-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14489182
tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034199
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
tert-butyl N-[(3R,5S)-5-(hydroxymethyl)-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129047575
benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
CID 14666416
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11279924

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate (CID 15416782) is (4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate is CC(C)(C)OC(=O)N[C@H]1CN(C(C(=O)OCc2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of (4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate?
The InChIKey is LWLRZVUQMIETJY-LROBGIAVSA-N. The full InChI is InChI=1S/C23H25N3O9S/c1-23(2,3)35-22(29)24-18-13-25(19(18)27)20(36(32,33)17-7-5-4-6-8-17)21(28)34-14-15-9-11-16(12-10-15)26(30)31/h4-12,18,20H,13-14H2,1-3H3,(H,24,29)/t18-,20?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate?
(4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate has a molecular weight of 519.53 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 15416782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).