methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate

C14H17BrN2O3 — CID 47392152

IUPACmethyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)17-8-6-10(7-9-17)16-13(18)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H,16,18)
InChIKeyXQNRIEFMMAAYEJ-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.41
Rot. Bonds2

About methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate

methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate (PubChem CID 47392152) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate
PubChem CID47392152
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Namemethyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C14H17BrN2O3/c1-20-14(19)17-8-6-10(7-9-17)16-13(18)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H,16,18)
InChIKeyXQNRIEFMMAAYEJ-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-[(2-chlorobenzoyl)amino]piperidine-1-carboxylate
CID 47392418
methyl 4-(naphthalene-1-carbonylamino)piperidine-1-carboxylate
CID 108561371
4-[(2-bromobenzoyl)amino]-N,N-diethylpiperidine-1-carboxamide
CID 108559685
2-bromo-N-[4-(methylamino)cyclohexyl]benzamide
CID 79110364
methyl 4-[(3-hydroxynaphthalene-2-carbonyl)amino]piperidine-1-carboxylate
CID 86841438
2-bromo-N-[1-(2-phenylacetyl)piperidin-4-yl]benzamide
CID 108550222
N-[1-(2-bromobenzoyl)piperidin-4-yl]-4-methoxybenzamide
CID 108548886
methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392498
methyl 4-[(2,5-dichlorobenzoyl)amino]piperidine-1-carboxylate
CID 108561576
2-bromo-N-(1-methylsulfonylpyrrolidin-3-yl)benzamide
CID 110871264
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 172648076

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate (CID 47392152) is methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate is COC(=O)N1CCC(NC(=O)c2ccccc2Br)CC1.
What is the InChIKey of methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is XQNRIEFMMAAYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-20-14(19)17-8-6-10(7-9-17)16-13(18)11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H,16,18).
What are the key properties of methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate?
methyl 4-[(2-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-[(2-bromobenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 47392152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).