2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid

C16H18BrNO3 — CID 81164049

IUPAC2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)/C=C/c2ccccc2Br)CCC1
InChIInChI=1S/C16H18BrNO3/c17-13-5-2-1-4-12(13)6-7-14(19)18-11-16(8-3-9-16)10-15(20)21/h1-2,4-7H,3,8-11H2,(H,18,19)(H,20,21)/b7-6+
InChIKeyVOTGIKZHLJIBFL-VOTSOKGWSA-N
MW352.23 g/mol
LogP3.22
Rot. Bonds6

About 2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid

2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid (PubChem CID 81164049) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid
PubChem CID81164049
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)/C=C/c2ccccc2Br)CCC1
InChIInChI=1S/C16H18BrNO3/c17-13-5-2-1-4-12(13)6-7-14(19)18-11-16(8-3-9-16)10-15(20)21/h1-2,4-7H,3,8-11H2,(H,18,19)(H,20,21)/b7-6+
InChIKeyVOTGIKZHLJIBFL-VOTSOKGWSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

(E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
CID 114751640
1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312020
2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid
CID 81163727
N-[[1-(methoxymethyl)cyclobutyl]methyl]-3-phenylprop-2-enamide
CID 171134458
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]prop-2-enamide
CID 115362482
2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
CID 77103572
(E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 115643301
2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid
CID 114880107
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
2-[1-[[(2-fluorophenyl)carbamoylamino]methyl]cyclobutyl]acetic acid
CID 81164735
3-(2-bromophenyl)-N-cyclopentylprop-2-enamide
CID 78906926

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid (CID 81164049) is 2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid is O=C(O)CC1(CNC(=O)/C=C/c2ccccc2Br)CCC1.
What is the InChIKey of 2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid?
The InChIKey is VOTGIKZHLJIBFL-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18BrNO3/c17-13-5-2-1-4-12(13)6-7-14(19)18-11-16(8-3-9-16)10-15(20)21/h1-2,4-7H,3,8-11H2,(H,18,19)(H,20,21)/b7-6+.
What are the key properties of 2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid?
2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid has a molecular weight of 352.23 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81164049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).