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

C19H27BrN2O4 — CID 172876083

IUPACmethyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Br)c1CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27BrN2O4/c1-19(2,3)26-18(24)21-13-8-10-22(11-9-13)12-15-14(17(23)25-4)6-5-7-16(15)20/h5-7,13H,8-12H2,1-4H3,(H,21,24)
InChIKeyJQNHWTSZHRUNLC-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.72
Rot. Bonds4

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

methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate (PubChem CID 172876083) has the molecular formula C19H27BrN2O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
PubChem CID172876083
Molecular FormulaC19H27BrN2O4
Molecular Weight427.34 g/mol
Exact Mass426.12
IUPAC Namemethyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Br)c1CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27BrN2O4/c1-19(2,3)26-18(24)21-13-8-10-22(11-9-13)12-15-14(17(23)25-4)6-5-7-16(15)20/h5-7,13H,8-12H2,1-4H3,(H,21,24)
InChIKeyJQNHWTSZHRUNLC-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 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599
tert-butyl N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate
CID 58006150
methyl 2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetyl]amino]benzoate
CID 90085065
methyl 3-bromo-2-(morpholin-4-ylmethyl)benzoate
CID 172876070
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003
tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
CID 171934603
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate
CID 19377890
tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate
CID 68952873
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
tert-butyl N-[1-[(3-bromo-2-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 172647921
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate (CID 172876083) is methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate is COC(=O)c1cccc(Br)c1CN1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The InChIKey is JQNHWTSZHRUNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O4/c1-19(2,3)26-18(24)21-13-8-10-22(11-9-13)12-15-14(17(23)25-4)6-5-7-16(15)20/h5-7,13H,8-12H2,1-4H3,(H,21,24).
What are the key properties of methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
methyl 3-bromo-2-[[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 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 172876083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).