(4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate

C18H23N3O8 — CID 13489005

IUPAC(4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
SMILESC[C@@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)N1OCC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N3O8/c1-11-15(19-17(24)29-18(2,3)4)16(23)20(11)28-10-14(22)27-9-12-5-7-13(8-6-12)21(25)26/h5-8,11,15H,9-10H2,1-4H3,(H,19,24)/t11-,15+/m1/s1
InChIKeyZPLUSKUIDQSICO-ABAIWWIYSA-N
MW409.40 g/mol
LogP1.69
Rot. Bonds7

About (4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate

(4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate (PubChem CID 13489005) has the molecular formula C18H23N3O8 and a molecular weight of 409.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
PubChem CID13489005
Molecular FormulaC18H23N3O8
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name(4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
SMILESC[C@@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)N1OCC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N3O8/c1-11-15(19-17(24)29-18(2,3)4)16(23)20(11)28-10-14(22)27-9-12-5-7-13(8-6-12)21(25)26/h5-8,11,15H,9-10H2,1-4H3,(H,19,24)/t11-,15+/m1/s1
InChIKeyZPLUSKUIDQSICO-ABAIWWIYSA-N
XLogP1.69
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
CID 70417354
2-[(2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetic acid
CID 18640037
(4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
CID 15416776
(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
(4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
CID 15416782
(2R)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxobutanoic acid
CID 154477263
(4-nitrophenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
(4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate
CID 13489015
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
(4-nitrophenyl)methyl 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-carbamoyl-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate
CID 173403452
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate (CID 13489005) is (4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate is C[C@@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)N1OCC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate?
The InChIKey is ZPLUSKUIDQSICO-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H23N3O8/c1-11-15(19-17(24)29-18(2,3)4)16(23)20(11)28-10-14(22)27-9-12-5-7-13(8-6-12)21(25)26/h5-8,11,15H,9-10H2,1-4H3,(H,19,24)/t11-,15+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate?
(4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate has a molecular weight of 409.40 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate is sourced from PubChem (CID 13489005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).