1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid

C15H20ClNO3 — CID 104819008

IUPAC1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1c(Cl)cccc1OC
InChIInChI=1S/C15H20ClNO3/c1-3-15(14(18)19)8-5-9-17(15)10-11-12(16)6-4-7-13(11)20-2/h4,6-7H,3,5,8-10H2,1-2H3,(H,18,19)
InChIKeyJWRXPGNYSOWIIF-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.18
Rot. Bonds5

About 1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 104819008) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID104819008
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1c(Cl)cccc1OC
InChIInChI=1S/C15H20ClNO3/c1-3-15(14(18)19)8-5-9-17(15)10-11-12(16)6-4-7-13(11)20-2/h4,6-7H,3,5,8-10H2,1-2H3,(H,18,19)
InChIKeyJWRXPGNYSOWIIF-UHFFFAOYSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079736
1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080124
3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 104818946
1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079591
2-ethyl-1-[(2-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83058197
2-ethyl-1-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 83080889
1-[(6-methoxy-2-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979080
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103293265
2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 104818988
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 113456615
1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 106889586

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 104819008) is 1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1Cc1c(Cl)cccc1OC.
What is the InChIKey of 1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is JWRXPGNYSOWIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-3-15(14(18)19)8-5-9-17(15)10-11-12(16)6-4-7-13(11)20-2/h4,6-7H,3,5,8-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 297.78 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104819008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).