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

C17H20FN3O7 — CID 15416776

IUPAC(4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(F)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C17H20FN3O7/c1-17(2,3)28-16(24)19-12-8-20(14(12)22)13(18)15(23)27-9-10-4-6-11(7-5-10)21(25)26/h4-7,12-13H,8-9H2,1-3H3,(H,19,24)/t12-,13?/m0/s1
InChIKeyXBPYZTUXUFROLL-UEWDXFNNSA-N
MW397.36 g/mol
LogP1.67
Rot. Bonds6

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

(4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate (PubChem CID 15416776) has the molecular formula C17H20FN3O7 and a molecular weight of 397.36 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
PubChem CID15416776
Molecular FormulaC17H20FN3O7
Molecular Weight397.36 g/mol
Exact Mass397.13
IUPAC Name(4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(F)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C17H20FN3O7/c1-17(2,3)28-16(24)19-12-8-20(14(12)22)13(18)15(23)27-9-10-4-6-11(7-5-10)21(25)26/h4-7,12-13H,8-9H2,1-3H3,(H,19,24)/t12-,13?/m0/s1
InChIKeyXBPYZTUXUFROLL-UEWDXFNNSA-N
XLogP1.67
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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 2-(benzenesulfonyl)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
CID 15416782
(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
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
(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-[2-oxo-1-(1-phenyl-2-phenylmethoxyethyl)azetidin-3-yl]carbamate
CID 3988979
(4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14061052
tert-butyl N-[1-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
CID 11281209
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
(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-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate (CID 15416776) is (4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate is CC(C)(C)OC(=O)N[C@H]1CN(C(F)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate?
The InChIKey is XBPYZTUXUFROLL-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H20FN3O7/c1-17(2,3)28-16(24)19-12-8-20(14(12)22)13(18)15(23)27-9-10-4-6-11(7-5-10)21(25)26/h4-7,12-13H,8-9H2,1-3H3,(H,19,24)/t12-,13?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate?
(4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate has a molecular weight of 397.36 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 15416776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).