2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid

C16H18BrNO3 — CID 82765685

IUPAC2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H18BrNO3/c1-16(15(20)21)10-4-7-13(16)18-14(19)9-8-11-5-2-3-6-12(11)17/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H,18,19)(H,20,21)/b9-8+
InChIKeyCWUXOBVHURSFRI-CMDGGOBGSA-N
MW352.23 g/mol
LogP3.22
Rot. Bonds4

About 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid

2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82765685) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid
PubChem CID82765685
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H18BrNO3/c1-16(15(20)21)10-4-7-13(16)18-14(19)9-8-11-5-2-3-6-12(11)17/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H,18,19)(H,20,21)/b9-8+
InChIKeyCWUXOBVHURSFRI-CMDGGOBGSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid (CID 82765685) is 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is CWUXOBVHURSFRI-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-16(15(20)21)10-4-7-13(16)18-14(19)9-8-11-5-2-3-6-12(11)17/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H,18,19)(H,20,21)/b9-8+.
What are the key properties of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid?
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 352.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82765685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).