methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate

C14H16BrNO3 — CID 115184298

IUPACmethyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NCc2ccccc2Br)CCC1
InChIInChI=1S/C14H16BrNO3/c1-19-13(18)14(7-4-8-14)12(17)16-9-10-5-2-3-6-11(10)15/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)
InChIKeyAPHLCXNDXYBIJB-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.41
Rot. Bonds4

About methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate

methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate (PubChem CID 115184298) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate
PubChem CID115184298
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NCc2ccccc2Br)CCC1
InChIInChI=1S/C14H16BrNO3/c1-19-13(18)14(7-4-8-14)12(17)16-9-10-5-2-3-6-11(10)15/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)
InChIKeyAPHLCXNDXYBIJB-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-N-[(2-bromophenyl)methyl]cyclobutane-1-carboxamide
CID 113311677
1-amino-N-[(2-bromophenyl)methyl]cyclohexane-1-carboxamide
CID 61402383
methyl 1-(1H-pyrrol-2-ylmethylcarbamoyl)cyclobutane-1-carboxylate
CID 115184286
N-[(2-bromophenyl)methyl]-2-ethylpyrrolidine-2-carboxamide
CID 83071908
N-[(2-bromophenyl)methyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120620352
1-(aminomethyl)-N-[(2-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119707366
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
N-[(2-bromophenyl)methyl]-3-ethylpyrrolidine-3-carboxamide
CID 63141717
1-[(2-bromophenyl)methyl]-3-(cyclopentylmethyl)urea
CID 108902673
1-N,1-N'-bis[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974899
N-[(2-bromophenyl)methyl]-2-oxopropanamide
CID 110478310
1-[(2-bromophenyl)methyl]-3-cyclobutylurea
CID 115618018

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate (CID 115184298) is methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate is COC(=O)C1(C(=O)NCc2ccccc2Br)CCC1.
What is the InChIKey of methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate?
The InChIKey is APHLCXNDXYBIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-19-13(18)14(7-4-8-14)12(17)16-9-10-5-2-3-6-11(10)15/h2-3,5-6H,4,7-9H2,1H3,(H,16,17).
What are the key properties of methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate?
methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-bromophenyl)methylcarbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 115184298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).