methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate

C18H24BrFN2O4 — CID 166637648

IUPACmethyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1c(F)cc(Br)cc1N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24BrFN2O4/c1-18(2,3)26-17(24)21-12-5-7-22(8-6-12)14-10-11(19)9-13(20)15(14)16(23)25-4/h9-10,12H,5-8H2,1-4H3,(H,21,24)
InChIKeyKKTUUJOGXHRBMV-UHFFFAOYSA-N
MW431.30 g/mol
LogP3.87
Rot. Bonds3

About methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate

methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate (PubChem CID 166637648) has the molecular formula C18H24BrFN2O4 and a molecular weight of 431.30 g/mol. Its IUPAC name is methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
PubChem CID166637648
Molecular FormulaC18H24BrFN2O4
Molecular Weight431.30 g/mol
Exact Mass430.09
IUPAC Namemethyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
SMILESCOC(=O)c1c(F)cc(Br)cc1N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24BrFN2O4/c1-18(2,3)26-17(24)21-12-5-7-22(8-6-12)14-10-11(19)9-13(20)15(14)16(23)25-4/h9-10,12H,5-8H2,1-4H3,(H,21,24)
InChIKeyKKTUUJOGXHRBMV-UHFFFAOYSA-N
XLogP3.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate with MolForge

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Related Compounds

tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)piperidin-4-yl]carbamate
CID 171905751
tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl N-[4-[(4-bromo-2-fluorophenyl)methoxycarbonylamino]cyclohexyl]carbamate
CID 154997780
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
CID 171934603
tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 171919341
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate
CID 19377890

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate?
The IUPAC name of methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate (CID 166637648) is methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate is COC(=O)c1c(F)cc(Br)cc1N1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate?
The InChIKey is KKTUUJOGXHRBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrFN2O4/c1-18(2,3)26-17(24)21-12-5-7-22(8-6-12)14-10-11(19)9-13(20)15(14)16(23)25-4/h9-10,12H,5-8H2,1-4H3,(H,21,24).
What are the key properties of methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate?
methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate has a molecular weight of 431.30 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate is sourced from PubChem (CID 166637648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).