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

C18H22N4O9 — CID 70417354

IUPAC(4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N(OCC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O
InChIInChI=1S/C18H22N4O9/c1-18(2,3)31-17(26)20-13-14(15(19)24)21(16(13)25)30-9-12(23)29-8-10-4-6-11(7-5-10)22(27)28/h4-7,13-14H,8-9H2,1-3H3,(H2,19,24)(H,20,26)/t13-,14+/m0/s1
InChIKeyOVXXAXWWIVOMGT-UONOGXRCSA-N
MW438.39 g/mol
LogP0.16
Rot. Bonds8

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

(4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate (PubChem CID 70417354) has the molecular formula C18H22N4O9 and a molecular weight of 438.39 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
PubChem CID70417354
Molecular FormulaC18H22N4O9
Molecular Weight438.39 g/mol
Exact Mass438.14
IUPAC Name(4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
SMILESCC(C)(C)OC(=O)N[C@@H]1C(=O)N(OCC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O
InChIInChI=1S/C18H22N4O9/c1-18(2,3)31-17(26)20-13-14(15(19)24)21(16(13)25)30-9-12(23)29-8-10-4-6-11(7-5-10)22(27)28/h4-7,13-14H,8-9H2,1-3H3,(H2,19,24)(H,20,26)/t13-,14+/m0/s1
InChIKeyOVXXAXWWIVOMGT-UONOGXRCSA-N
XLogP0.16
TPSA180.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 50.16
H-Bond Donors ≤ 52
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-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
CID 13489005
(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
(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 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
CID 15416776
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
CID 14988526
(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 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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
(4-nitrophenyl)methyl 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
CID 15416782
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate (CID 70417354) is (4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N(OCC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate?
The InChIKey is OVXXAXWWIVOMGT-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22N4O9/c1-18(2,3)31-17(26)20-13-14(15(19)24)21(16(13)25)30-9-12(23)29-8-10-4-6-11(7-5-10)22(27)28/h4-7,13-14H,8-9H2,1-3H3,(H2,19,24)(H,20,26)/t13-,14+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate?
(4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate has a molecular weight of 438.39 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(2R,3S)-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate is sourced from PubChem (CID 70417354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).