methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate

C19H27BrN2O4 — CID 169422599

IUPACmethyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(CN2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H27BrN2O4/c1-19(2,3)26-18(24)21-15-7-9-22(10-8-15)12-14-11-13(17(23)25-4)5-6-16(14)20/h5-6,11,15H,7-10,12H2,1-4H3,(H,21,24)
InChIKeyFQHVBEHHETXHFN-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.72
Rot. Bonds4

About methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate

methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate (PubChem CID 169422599) has the molecular formula C19H27BrN2O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
PubChem CID169422599
Molecular FormulaC19H27BrN2O4
Molecular Weight427.34 g/mol
Exact Mass426.12
IUPAC Namemethyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(CN2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H27BrN2O4/c1-19(2,3)26-18(24)21-15-7-9-22(10-8-15)12-14-11-13(17(23)25-4)5-6-16(14)20/h5-6,11,15H,7-10,12H2,1-4H3,(H,21,24)
InChIKeyFQHVBEHHETXHFN-UHFFFAOYSA-N
XLogP3.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422597
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 172876083
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003
tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843
tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate
CID 145136209
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
methyl 4-[(3-acetamidopyrrolidin-1-yl)methyl]-3-bromobenzoate
CID 102768089

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate (CID 169422599) is methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(Br)c(CN2CCC(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The InChIKey is FQHVBEHHETXHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O4/c1-19(2,3)26-18(24)21-15-7-9-22(10-8-15)12-14-11-13(17(23)25-4)5-6-16(14)20/h5-6,11,15H,7-10,12H2,1-4H3,(H,21,24).
What are the key properties of methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate has a molecular weight of 427.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 169422599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).