methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate

C14H17BrN2O3 — CID 47392498

IUPACmethyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)17-7-5-12(6-8-17)16-13(18)10-3-2-4-11(15)9-10/h2-4,9,12H,5-8H2,1H3,(H,16,18)
InChIKeyWYQCTRKEKPWLSJ-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.41
Rot. Bonds2

About methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate

methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate (PubChem CID 47392498) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
PubChem CID47392498
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Namemethyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)17-7-5-12(6-8-17)16-13(18)10-3-2-4-11(15)9-10/h2-4,9,12H,5-8H2,1H3,(H,16,18)
InChIKeyWYQCTRKEKPWLSJ-UHFFFAOYSA-N
XLogP2.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 86841427
3-bromo-N-(1-cyclopropylpiperidin-4-yl)benzamide
CID 60730541
3-bromo-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzamide
CID 108550869
3-bromo-N-(1-methylpyrrolidin-3-yl)benzamide
CID 61342409
methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617105
N-[1-(3-bromobenzoyl)piperidin-4-yl]-3,5-dihydroxybenzamide
CID 108558150
ethyl 4-[(3-acetamidobenzoyl)amino]piperidine-1-carboxylate
CID 9451154
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-3-bromobenzamide
CID 108550938
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392152
3-bromo-N-(3-methoxycyclopentyl)benzamide
CID 103082479
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate (CID 47392498) is methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate is COC(=O)N1CCC(NC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is WYQCTRKEKPWLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-20-14(19)17-7-5-12(6-8-17)16-13(18)10-3-2-4-11(15)9-10/h2-4,9,12H,5-8H2,1H3,(H,16,18).
What are the key properties of methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate?
methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 341.21 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 47392498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).