5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid

C13H15NO4 — CID 168515414

IUPAC5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
SMILESCOC(=O)c1ccc(N2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C13H15NO4/c1-18-13(17)9-4-5-11(10(8-9)12(15)16)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyCIPLEIKBYWAAOB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.77
Rot. Bonds3

About 5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid

5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid (PubChem CID 168515414) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
PubChem CID168515414
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
SMILESCOC(=O)c1ccc(N2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C13H15NO4/c1-18-13(17)9-4-5-11(10(8-9)12(15)16)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyCIPLEIKBYWAAOB-UHFFFAOYSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-2-piperidin-1-ylbenzoic acid
CID 70528238
ethane;4-methoxycarbonylphthalic acid
CID 143938031
5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
CID 153184017
5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 168546738
methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51337619
methyl 5-nitro-6-piperidin-1-ylnaphthalene-2-carboxylate
CID 67360456
2-(azepan-1-yl)-5-hydroxybenzoic acid
CID 12784733
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
methyl 4-(4-chlorophenoxy)-3-pyrrolidin-1-ylbenzoate
CID 57203734

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid (CID 168515414) is 5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid is COC(=O)c1ccc(N2CCCC2)c(C(=O)O)c1.
What is the InChIKey of 5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid?
The InChIKey is CIPLEIKBYWAAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-13(17)9-4-5-11(10(8-9)12(15)16)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid?
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 168515414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).