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

C15H18BrNO3 — CID 115617105

IUPACmethyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)10-5-7-13(8-6-10)17-14(18)11-3-2-4-12(16)9-11/h2-4,9-10,13H,5-8H2,1H3,(H,17,18)
InChIKeyPQPKXXSLDOXCRP-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.91
Rot. Bonds3

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

methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate (PubChem CID 115617105) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate
PubChem CID115617105
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namemethyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)10-5-7-13(8-6-10)17-14(18)11-3-2-4-12(16)9-11/h2-4,9-10,13H,5-8H2,1H3,(H,17,18)
InChIKeyPQPKXXSLDOXCRP-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-methoxybenzoyl)amino]cyclohexane-1-carboxylate
CID 115617221
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
3-bromo-N-(3-methoxycyclopentyl)benzamide
CID 103082479
N-(4-aminocyclohexyl)-3-bromobenzamide;hydrochloride
CID 86277418
methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392498
methyl 4-[(6-bromopyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 115669882
methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617185
3-bromo-N-(1-cyclopropylpiperidin-4-yl)benzamide
CID 60730541
N-cyclopropyl-3-methoxybenzamide
CID 900156
methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 106855282
3-bromo-N-(1-methylpyrrolidin-3-yl)benzamide
CID 61342409
3-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043451

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate (CID 115617105) is methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is PQPKXXSLDOXCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-20-15(19)10-5-7-13(8-6-10)17-14(18)11-3-2-4-12(16)9-11/h2-4,9-10,13H,5-8H2,1H3,(H,17,18).
What are the key properties of methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 2.91, 3 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]cyclohexane-1-carboxylate is sourced from PubChem (CID 115617105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).