1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride

C16H22ClNO4 — CID 119903837

IUPAC1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCOc1ccc(C(C)=O)cc1CN1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-3-21-15-5-4-12(11(2)18)8-14(15)10-17-7-6-13(9-17)16(19)20;/h4-5,8,13H,3,6-7,9-10H2,1-2H3,(H,19,20);1H
InChIKeyPUSILBKNEVPQJO-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.62
Rot. Bonds6

About 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119903837) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119903837
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCOc1ccc(C(C)=O)cc1CN1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-3-21-15-5-4-12(11(2)18)8-14(15)10-17-7-6-13(9-17)16(19)20;/h4-5,8,13H,3,6-7,9-10H2,1-2H3,(H,19,20);1H
InChIKeyPUSILBKNEVPQJO-UHFFFAOYSA-N
XLogP2.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride
CID 119927271
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
1-[4-ethoxy-3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119927768
1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 120761567
1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone
CID 112808311
1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 112769273
1-[4-methoxy-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]ethanone
CID 64596974
1-[(5-acetyl-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 43226156
1-[4-methoxy-3-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]ethanone
CID 103714072
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone
CID 63911813

Frequently Asked Questions

What is the IUPAC name of 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119903837) is 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride is CCOc1ccc(C(C)=O)cc1CN1CCC(C(=O)O)C1.Cl.
What is the InChIKey of 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is PUSILBKNEVPQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4.ClH/c1-3-21-15-5-4-12(11(2)18)8-14(15)10-17-7-6-13(9-17)16(19)20;/h4-5,8,13H,3,6-7,9-10H2,1-2H3,(H,19,20);1H.
What are the key properties of 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119903837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).