methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate

C20H20BrNO3 — CID 18277869

IUPACmethyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2(c3ccc(Br)cc3)CCCC2)cc1
InChIInChI=1S/C20H20BrNO3/c1-25-18(23)14-4-10-17(11-5-14)22-19(24)20(12-2-3-13-20)15-6-8-16(21)9-7-15/h4-11H,2-3,12-13H2,1H3,(H,22,24)
InChIKeyGTSZXRLEDNTPFF-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.69
Rot. Bonds4

About methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate

methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate (PubChem CID 18277869) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate
PubChem CID18277869
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Namemethyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2(c3ccc(Br)cc3)CCCC2)cc1
InChIInChI=1S/C20H20BrNO3/c1-25-18(23)14-4-10-17(11-5-14)22-19(24)20(12-2-3-13-20)15-6-8-16(21)9-7-15/h4-11H,2-3,12-13H2,1H3,(H,22,24)
InChIKeyGTSZXRLEDNTPFF-UHFFFAOYSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 110439174
methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate
CID 52555670
N-(4-bromophenyl)-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 113198290
1-(4-bromophenyl)-N-(4-methylphenyl)cyclopropane-1-carboxamide
CID 31778353
1-(4-bromophenyl)-N-[4-(difluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 18291480
N-(3-amino-4-methoxyphenyl)-1-(4-bromophenyl)cyclobutane-1-carboxamide;hydrochloride
CID 119420007
N-[2-(4-bromoanilino)-2-oxoethyl]-1-phenylcyclopentane-1-carboxamide
CID 112846002
methyl 4-[[1-(2-methoxyphenyl)cyclobutanecarbonyl]amino]benzoate
CID 110439045
1-(4-bromophenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]cyclopentane-1-carboxamide
CID 46568564
methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]benzoate
CID 113198757
1-(4-bromophenyl)-N-[3-(propanoylamino)phenyl]cyclopentane-1-carboxamide
CID 28624202
ethyl 4-[[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 1147522

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate (CID 18277869) is methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2(c3ccc(Br)cc3)CCCC2)cc1.
What is the InChIKey of methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate?
The InChIKey is GTSZXRLEDNTPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-25-18(23)14-4-10-17(11-5-14)22-19(24)20(12-2-3-13-20)15-6-8-16(21)9-7-15/h4-11H,2-3,12-13H2,1H3,(H,22,24).
What are the key properties of methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate?
methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate has a molecular weight of 402.29 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate is sourced from PubChem (CID 18277869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).