2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid

C15H17NO5 — CID 104601679

IUPAC2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
SMILESCOC(=O)C1CCN(C(=O)Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C15H17NO5/c1-21-15(20)11-6-7-16(9-11)13(17)8-10-4-2-3-5-12(10)14(18)19/h2-5,11H,6-9H2,1H3,(H,18,19)
InChIKeyNRFNDJAJOWMCHV-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.95
Rot. Bonds4

About 2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid

2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid (PubChem CID 104601679) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
PubChem CID104601679
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
SMILESCOC(=O)C1CCN(C(=O)Cc2ccccc2C(=O)O)C1
InChIInChI=1S/C15H17NO5/c1-21-15(20)11-6-7-16(9-11)13(17)8-10-4-2-3-5-12(10)14(18)19/h2-5,11H,6-9H2,1H3,(H,18,19)
InChIKeyNRFNDJAJOWMCHV-UHFFFAOYSA-N
XLogP0.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(2-methylphenyl)acetyl]pyrrolidine-3-carboxylate
CID 113226248
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 103531291
2-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 103932666
methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919146
methyl 1-[2-(2,6-dichlorophenyl)acetyl]pyrrolidine-3-carboxylate
CID 112733652
methyl 1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-3-carboxylate
CID 112733766
2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 114678070
2-[2-(3-tert-butylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 104601774
methyl 1-(2-benzamidoacetyl)pyrrolidine-3-carboxylate
CID 84579845
methyl 1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylate
CID 84581076
2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
CID 115923875
methyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 84581536

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid (CID 104601679) is 2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid is COC(=O)C1CCN(C(=O)Cc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid?
The InChIKey is NRFNDJAJOWMCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-21-15(20)11-6-7-16(9-11)13(17)8-10-4-2-3-5-12(10)14(18)19/h2-5,11H,6-9H2,1H3,(H,18,19).
What are the key properties of 2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid?
2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid has a molecular weight of 291.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxycarbonylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).