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

C13H16ClNO3 — CID 102787029

IUPAC1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2ccc(O)c(Cl)c2)C1C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-8-4-5-15(12(8)13(17)18)7-9-2-3-11(16)10(14)6-9/h2-3,6,8,12,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyHWXITFAJECZTSU-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.34
Rot. Bonds3

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

1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102787029) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102787029
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2ccc(O)c(Cl)c2)C1C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-8-4-5-15(12(8)13(17)18)7-9-2-3-11(16)10(14)6-9/h2-3,6,8,12,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyHWXITFAJECZTSU-UHFFFAOYSA-N
XLogP2.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435
1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787496
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784330
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785527
1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786558
3-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 102784560
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785590
4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-2-chlorophenol
CID 103351651
1-[(2,4-dimethylphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786561
2-chloro-4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenol
CID 103886816
[1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788541
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-chlorophenol
CID 82980644

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102787029) is 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(Cc2ccc(O)c(Cl)c2)C1C(=O)O.
What is the InChIKey of 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is HWXITFAJECZTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8-4-5-15(12(8)13(17)18)7-9-2-3-11(16)10(14)6-9/h2-3,6,8,12,16H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102787029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).