methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate

C17H21FN2O6 — CID 170749009

IUPACmethyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C17H21FN2O6/c1-17(2,3)26-16(22)19(12-7-10(8-12)15(21)25-4)14-6-5-11(20(23)24)9-13(14)18/h5-6,9-10,12H,7-8H2,1-4H3
InChIKeyTWXOLNWWCUOVOW-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.43
Rot. Bonds4

About methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate

methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate (PubChem CID 170749009) has the molecular formula C17H21FN2O6 and a molecular weight of 368.36 g/mol. Its IUPAC name is methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate
PubChem CID170749009
Molecular FormulaC17H21FN2O6
Molecular Weight368.36 g/mol
Exact Mass368.14
IUPAC Namemethyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C17H21FN2O6/c1-17(2,3)26-16(22)19(12-7-10(8-12)15(21)25-4)14-6-5-11(20(23)24)9-13(14)18/h5-6,9-10,12H,7-8H2,1-4H3
InChIKeyTWXOLNWWCUOVOW-UHFFFAOYSA-N
XLogP3.43
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
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 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 170749381
tert-butyl N-(2-bromo-4-nitrophenyl)-N-(2,4-difluorophenyl)carbamate
CID 146309600
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate
CID 168934340
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 175912644
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
CID 54307927
trans-bis(2-fluoro-4-nitrophenyl) (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 156761766
methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate
CID 59440122
tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 174463256

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate (CID 170749009) is methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate is COC(=O)C1CC(N(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate?
The InChIKey is TWXOLNWWCUOVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O6/c1-17(2,3)26-16(22)19(12-7-10(8-12)15(21)25-4)14-6-5-11(20(23)24)9-13(14)18/h5-6,9-10,12H,7-8H2,1-4H3.
What are the key properties of methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate?
methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate is sourced from PubChem (CID 170749009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).