1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C20H22ClNO4 — CID 4600263

IUPAC1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2Cl)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C20H22ClNO4/c1-25-17-10-9-13(12-18(17)26-2)19(14-6-3-4-7-15(14)21)22-11-5-8-16(22)20(23)24/h3-4,6-7,9-10,12,16,19H,5,8,11H2,1-2H3,(H,23,24)
InChIKeyWYXBTEJUQOJSPU-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.00
Rot. Bonds6

About 1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4600263) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4600263
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2Cl)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C20H22ClNO4/c1-25-17-10-9-13(12-18(17)26-2)19(14-6-3-4-7-15(14)21)22-11-5-8-16(22)20(23)24/h3-4,6-7,9-10,12,16,19H,5,8,11H2,1-2H3,(H,23,24)
InChIKeyWYXBTEJUQOJSPU-UHFFFAOYSA-N
XLogP4.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5018582
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5028549
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4289855
1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4260920
1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3910221
1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3951924
1-[(5-chloro-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5129881
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4600263) is 1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(c2ccccc2Cl)N2CCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WYXBTEJUQOJSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-25-17-10-9-13(12-18(17)26-2)19(14-6-3-4-7-15(14)21)22-11-5-8-16(22)20(23)24/h3-4,6-7,9-10,12,16,19H,5,8,11H2,1-2H3,(H,23,24).
What are the key properties of 1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 375.85 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4600263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).