1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C20H22ClNO3 — CID 3290695

IUPAC1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc(Cl)cc1)N1CCCC1C(=O)O
InChIInChI=1S/C20H22ClNO3/c1-2-25-18-8-4-3-6-16(18)19(14-9-11-15(21)12-10-14)22-13-5-7-17(22)20(23)24/h3-4,6,8-12,17,19H,2,5,7,13H2,1H3,(H,23,24)
InChIKeyFVOFQTCEFASOBY-UHFFFAOYSA-N
MW359.85 g/mol
LogP4.38
Rot. Bonds6

About 1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3290695) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3290695
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc(Cl)cc1)N1CCCC1C(=O)O
InChIInChI=1S/C20H22ClNO3/c1-2-25-18-8-4-3-6-16(18)19(14-9-11-15(21)12-10-14)22-13-5-7-17(22)20(23)24/h3-4,6,8-12,17,19H,2,5,7,13H2,1H3,(H,23,24)
InChIKeyFVOFQTCEFASOBY-UHFFFAOYSA-N
XLogP4.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5042523
1-[(4-chlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3315403
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196306
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3951924
1-[1-(2-ethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3646921
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4603741
1-[(2-ethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5179597
1-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118
1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5186869

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3290695) is 1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccccc1C(c1ccc(Cl)cc1)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FVOFQTCEFASOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-2-25-18-8-4-3-6-16(18)19(14-9-11-15(21)12-10-14)22-13-5-7-17(22)20(23)24/h3-4,6,8-12,17,19H,2,5,7,13H2,1H3,(H,23,24).
What are the key properties of 1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 359.85 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3290695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).