(E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid

C15H18ClNO2 — CID 114069561

IUPAC(E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CCCCN1c1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C15H18ClNO2/c1-11-5-2-3-10-17(11)15-12(8-9-14(18)19)6-4-7-13(15)16/h4,6-9,11H,2-3,5,10H2,1H3,(H,18,19)/b9-8+
InChIKeyWLUZYAHGGREKSJ-CMDGGOBGSA-N
MW279.77 g/mol
LogP3.82
Rot. Bonds3

About (E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 114069561) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID114069561
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1CCCCN1c1c(Cl)cccc1/C=C/C(=O)O
InChIInChI=1S/C15H18ClNO2/c1-11-5-2-3-10-17(11)15-12(8-9-14(18)19)6-4-7-13(15)16/h4,6-9,11H,2-3,5,10H2,1H3,(H,18,19)/b9-8+
InChIKeyWLUZYAHGGREKSJ-CMDGGOBGSA-N
XLogP3.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-chloro-6-(2-methylazepan-1-yl)phenyl]prop-2-enoic acid
CID 77021449
3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76936659
3-[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76983560
3-chloro-N-methyl-2-(2-methylpiperidin-1-yl)aniline
CID 163241438
3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid
CID 107112011
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
CID 115957093
3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid
CID 95362363
(E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid
CID 60973467
3-[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 79184454
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid (CID 114069561) is (E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid is CC1CCCCN1c1c(Cl)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is WLUZYAHGGREKSJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-11-5-2-3-10-17(11)15-12(8-9-14(18)19)6-4-7-13(15)16/h4,6-9,11H,2-3,5,10H2,1H3,(H,18,19)/b9-8+.
What are the key properties of (E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 279.77 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114069561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).