1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid

C16H18ClNO3 — CID 76982988

IUPAC1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C=Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H18ClNO3/c1-16(15(20)21)8-10-18(11-9-16)14(19)7-4-12-2-5-13(17)6-3-12/h2-7H,8-11H2,1H3,(H,20,21)
InChIKeyJJWVPDUNPKNOQI-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.07
Rot. Bonds3

About 1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid

1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 76982988) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID76982988
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C=Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H18ClNO3/c1-16(15(20)21)8-10-18(11-9-16)14(19)7-4-12-2-5-13(17)6-3-12/h2-7H,8-11H2,1H3,(H,20,21)
InChIKeyJJWVPDUNPKNOQI-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 107322916
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992
(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370579
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
1-[3-(5-bromofuran-2-yl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
CID 76983023
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111374
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
(E)-3-(4-chlorophenyl)-1-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylprop-2-en-1-one
CID 166307470

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid (CID 76982988) is 1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C=Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is JJWVPDUNPKNOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-16(15(20)21)8-10-18(11-9-16)14(19)7-4-12-2-5-13(17)6-3-12/h2-7H,8-11H2,1H3,(H,20,21).
What are the key properties of 1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid?
1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 76982988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).