3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid

C12H14ClNO3 — CID 115005380

IUPAC3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
SMILESCN1CCC(Oc2ccc(C(=O)O)cc2Cl)C1
InChIInChI=1S/C12H14ClNO3/c1-14-5-4-9(7-14)17-11-3-2-8(12(15)16)6-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)
InChIKeyUMYHZERHVPLRAZ-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.12
Rot. Bonds3

About 3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid

3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid (PubChem CID 115005380) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
PubChem CID115005380
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
SMILESCN1CCC(Oc2ccc(C(=O)O)cc2Cl)C1
InChIInChI=1S/C12H14ClNO3/c1-14-5-4-9(7-14)17-11-3-2-8(12(15)16)6-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)
InChIKeyUMYHZERHVPLRAZ-UHFFFAOYSA-N
XLogP2.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117456013
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117458481
3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid
CID 117443314
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117482639
3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate
CID 161018051
N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide
CID 15954898
O-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]hydroxylamine
CID 117395405
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethanol
CID 117430111
3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
CID 63514188
[3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid
CID 172837352
3-(2-chloro-4-pyrrolidin-2-ylphenoxy)-1-methylpyrrolidine
CID 117450926

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid?
The IUPAC name of 3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid (CID 115005380) is 3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid.
What is the SMILES notation for 3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid?
The canonical SMILES for 3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid is CN1CCC(Oc2ccc(C(=O)O)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid?
The InChIKey is UMYHZERHVPLRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-14-5-4-9(7-14)17-11-3-2-8(12(15)16)6-10(11)13/h2-3,6,9H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid?
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid is sourced from PubChem (CID 115005380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).