tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate

C18H25BrN2O4 — CID 171934603

IUPACtert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
SMILESCOc1cccc(Br)c1C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)20-12-8-10-21(11-9-12)16(22)15-13(19)6-5-7-14(15)24-4/h5-7,12H,8-11H2,1-4H3,(H,20,23)
InChIKeyBDWMSGDOCQVBTO-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate (PubChem CID 171934603) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
PubChem CID171934603
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Nametert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
SMILESCOc1cccc(Br)c1C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)20-12-8-10-21(11-9-12)16(22)15-13(19)6-5-7-14(15)24-4/h5-7,12H,8-11H2,1-4H3,(H,20,23)
InChIKeyBDWMSGDOCQVBTO-UHFFFAOYSA-N
XLogP3.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(4-methoxy-1-benzofuran-3-carbonyl)piperidin-4-yl]carbamate
CID 70197899
tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate
CID 171390378
tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-2,6-dimethoxybenzamide
CID 108549752
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
tert-butyl N-[3-(2-bromo-6-methoxyanilino)cyclobutyl]carbamate
CID 178183775
tert-butyl N-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]carbamate
CID 55972015
tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 172648076
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]butanamide
CID 110820607
tert-butyl N-[1-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]carbamate
CID 55870043
2-chloroethyl N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]carbamate
CID 108563826
tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate
CID 55868992

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate (CID 171934603) is tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate is COc1cccc(Br)c1C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate?
The InChIKey is BDWMSGDOCQVBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)20-12-8-10-21(11-9-12)16(22)15-13(19)6-5-7-14(15)24-4/h5-7,12H,8-11H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate has a molecular weight of 413.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 171934603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).