1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid

C16H18ClNO3 — CID 76951688

IUPAC1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(C=CC(=O)N2CC(C)C(C(=O)O)C2)cc1Cl
InChIInChI=1S/C16H18ClNO3/c1-10-3-4-12(7-14(10)17)5-6-15(19)18-8-11(2)13(9-18)16(20)21/h3-7,11,13H,8-9H2,1-2H3,(H,20,21)
InChIKeyZXFJKOQINODCLK-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.84
Rot. Bonds3

About 1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 76951688) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID76951688
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(C=CC(=O)N2CC(C)C(C(=O)O)C2)cc1Cl
InChIInChI=1S/C16H18ClNO3/c1-10-3-4-12(7-14(10)17)5-6-15(19)18-8-11(2)13(9-18)16(20)21/h3-7,11,13H,8-9H2,1-2H3,(H,20,21)
InChIKeyZXFJKOQINODCLK-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
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

(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 103900140
1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 76951701
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 55338866
2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid
CID 116681222
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9335253
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26203908
(E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 26887326
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 76951688) is 1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1ccc(C=CC(=O)N2CC(C)C(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZXFJKOQINODCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-10-3-4-12(7-14(10)17)5-6-15(19)18-8-11(2)13(9-18)16(20)21/h3-7,11,13H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76951688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).