5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid

C13H16ClNO3 — CID 168515788

IUPAC5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid
SMILESCCOc1cc(N2CCCC2)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-2-18-12-8-11(15-5-3-4-6-15)10(14)7-9(12)13(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyWNMJMYWXVCHVPA-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.04
Rot. Bonds4

About 5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid

5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid (PubChem CID 168515788) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid
PubChem CID168515788
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid
SMILESCCOc1cc(N2CCCC2)c(Cl)cc1C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-2-18-12-8-11(15-5-3-4-6-15)10(14)7-9(12)13(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyWNMJMYWXVCHVPA-UHFFFAOYSA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate
CID 168515148
5-chloro-4-(dimethylamino)-2-ethoxybenzoic acid
CID 11806852
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chloro-2-ethoxybenzoic acid
CID 168636053
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
5-chloro-2-ethoxy-4-formamidobenzoic acid
CID 14877393
1-(4-bromo-2-chloro-5-methoxyphenyl)pyrrolidine
CID 168512756
6-chloro-1-ethyl-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 12944899
[4-chloro-2-[(E)-1-methoxyprop-1-en-2-yl]-5-piperidin-1-ylphenyl] acetate
CID 70502742
[4-(2-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 27535905
4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid
CID 168605912
1-(2-ethoxy-5-iodophenyl)pyrrolidine
CID 168515191
[4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate
CID 70500719

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid (CID 168515788) is 5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid is CCOc1cc(N2CCCC2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid?
The InChIKey is WNMJMYWXVCHVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-18-12-8-11(15-5-3-4-6-15)10(14)7-9(12)13(16)17/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid?
5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid has a molecular weight of 269.73 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 168515788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).