2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid

C16H18BrNO3 — CID 77103572

IUPAC2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(C=Cc1ccccc1Br)NCC1CCCC1C(=O)O
InChIInChI=1S/C16H18BrNO3/c17-14-7-2-1-4-11(14)8-9-15(19)18-10-12-5-3-6-13(12)16(20)21/h1-2,4,7-9,12-13H,3,5-6,10H2,(H,18,19)(H,20,21)
InChIKeyUWJDJDLLAQVZEC-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.08
Rot. Bonds5

About 2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid

2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 77103572) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
PubChem CID77103572
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(C=Cc1ccccc1Br)NCC1CCCC1C(=O)O
InChIInChI=1S/C16H18BrNO3/c17-14-7-2-1-4-11(14)8-9-15(19)18-10-12-5-3-6-13(12)16(20)21/h1-2,4,7-9,12-13H,3,5-6,10H2,(H,18,19)(H,20,21)
InChIKeyUWJDJDLLAQVZEC-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(furan-2-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
CID 77103563
(E)-3-(2-bromophenyl)-N-[(4-hydroxycyclohexyl)methyl]prop-2-enamide
CID 106123126
2-[[(2,6-dibromophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 107601778
2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 77103475
2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
CID 77103531
trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755838
3-(2-bromophenyl)-N-cyclopentylprop-2-enamide
CID 78906926
1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312020
trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 108781407
2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid
CID 81164049
2-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 103480889
(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
CID 51108653

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid (CID 77103572) is 2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid is O=C(C=Cc1ccccc1Br)NCC1CCCC1C(=O)O.
What is the InChIKey of 2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is UWJDJDLLAQVZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c17-14-7-2-1-4-11(14)8-9-15(19)18-10-12-5-3-6-13(12)16(20)21/h1-2,4,7-9,12-13H,3,5-6,10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid?
2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 352.23 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 77103572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).