1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride

C15H18ClNO4 — CID 126771752

IUPAC1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1ccccc1C=CC(=O)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C15H17NO4.ClH/c1-20-13-5-3-2-4-11(13)6-7-14(17)16-9-8-12(10-16)15(18)19;/h2-7,12H,8-10H2,1H3,(H,18,19);1H
InChIKeySDGJJHSOKRYOKZ-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.06
Rot. Bonds4

About 1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 126771752) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID126771752
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCOc1ccccc1C=CC(=O)N1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C15H17NO4.ClH/c1-20-13-5-3-2-4-11(13)6-7-14(17)16-9-8-12(10-16)15(18)19;/h2-7,12H,8-10H2,1H3,(H,18,19);1H
InChIKeySDGJJHSOKRYOKZ-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770036
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76981930
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770838
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776202
2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 75374480
1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-dimethylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 143445305
(E)-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 81208224
2,2,2-trifluoro-N-[1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 108933035
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 126771752) is 1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride is COc1ccccc1C=CC(=O)N1CCC(C(=O)O)C1.Cl.
What is the InChIKey of 1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is SDGJJHSOKRYOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4.ClH/c1-20-13-5-3-2-4-11(13)6-7-14(17)16-9-8-12(10-16)15(18)19;/h2-7,12H,8-10H2,1H3,(H,18,19);1H.
What are the key properties of 1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 311.76 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 126771752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).