tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate

C12H14F3N5O5 — CID 139641677

IUPACtert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2n[nH]c(C(F)(F)F)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H14F3N5O5/c1-11(2,3)25-10(22)16-5-4-19(9(5)21)8-6(20(23)24)7(17-18-8)12(13,14)15/h5H,4H2,1-3H3,(H,16,22)(H,17,18)/t5-/m0/s1
InChIKeyIIVOEDMCVAFKNP-YFKPBYRVSA-N
MW365.27 g/mol
LogP1.58
Rot. Bonds3

About tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate (PubChem CID 139641677) has the molecular formula C12H14F3N5O5 and a molecular weight of 365.27 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate
PubChem CID139641677
Molecular FormulaC12H14F3N5O5
Molecular Weight365.27 g/mol
Exact Mass365.09
IUPAC Nametert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2n[nH]c(C(F)(F)F)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H14F3N5O5/c1-11(2,3)25-10(22)16-5-4-19(9(5)21)8-6(20(23)24)7(17-18-8)12(13,14)15/h5H,4H2,1-3H3,(H,16,22)(H,17,18)/t5-/m0/s1
InChIKeyIIVOEDMCVAFKNP-YFKPBYRVSA-N
XLogP1.58
TPSA130.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

tert-butyl N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]carbamate
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(4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
CID 15416776
ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate
CID 138531936
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
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tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
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tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
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CID 167994554
tert-butyl N-[[(3S)-1-(2-fluoro-3-nitro-4-phenylphenyl)-2-oxopyrrolidin-3-yl]amino]carbamate
CID 174476316
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
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tert-butyl N-[4-azido-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate (CID 139641677) is tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(c2n[nH]c(C(F)(F)F)c2[N+](=O)[O-])C1=O.
What is the InChIKey of tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate?
The InChIKey is IIVOEDMCVAFKNP-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H14F3N5O5/c1-11(2,3)25-10(22)16-5-4-19(9(5)21)8-6(20(23)24)7(17-18-8)12(13,14)15/h5H,4H2,1-3H3,(H,16,22)(H,17,18)/t5-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate has a molecular weight of 365.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 139641677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).