1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

C14H18ClNO3 — CID 113456615

IUPAC1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc(Cl)c1CN1CC(C)C(C(=O)O)C1
InChIInChI=1S/C14H18ClNO3/c1-9-6-16(7-10(9)14(17)18)8-11-12(15)4-3-5-13(11)19-2/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyKLQBJOTVFUWKOK-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.50
Rot. Bonds4

About 1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid

1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 113456615) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID113456615
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc(Cl)c1CN1CC(C)C(C(=O)O)C1
InChIInChI=1S/C14H18ClNO3/c1-9-6-16(7-10(9)14(17)18)8-11-12(15)4-3-5-13(11)19-2/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyKLQBJOTVFUWKOK-UHFFFAOYSA-N
XLogP2.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 104818988
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63745665
5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115884014
3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 104818946
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpiperidin-3-amine
CID 104816746
(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120766
(3S,4R)-1-[(2-chloro-6-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770160
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103293265
(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122120797
[1-[(2-chloro-6-methoxyphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 104816715
3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
CID 136550037
methyl 1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346203

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 113456615) is 1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid is COc1cccc(Cl)c1CN1CC(C)C(C(=O)O)C1.
What is the InChIKey of 1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KLQBJOTVFUWKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9-6-16(7-10(9)14(17)18)8-11-12(15)4-3-5-13(11)19-2/h3-5,9-10H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 283.75 g/mol, XLogP of 2.50, 4 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]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113456615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).