3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid

C18H25NO4 — CID 122033557

IUPAC3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCCCC1(C(=O)OCC)CCCN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H25NO4/c1-3-9-18(17(22)23-4-2)10-6-11-19(18)13-14-7-5-8-15(12-14)16(20)21/h5,7-8,12H,3-4,6,9-11,13H2,1-2H3,(H,20,21)
InChIKeyDMMQYOLWCSLUTD-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.08
Rot. Bonds7

About 3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid

3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 122033557) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID122033557
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCCCC1(C(=O)OCC)CCCN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H25NO4/c1-3-9-18(17(22)23-4-2)10-6-11-19(18)13-14-7-5-8-15(12-14)16(20)21/h5,7-8,12H,3-4,6,9-11,13H2,1-2H3,(H,20,21)
InChIKeyDMMQYOLWCSLUTD-UHFFFAOYSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid
CID 122033555
3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122033905
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
ethyl (2R)-1-[(3-fluorophenyl)methylideneamino]-2-propylpyrrolidine-2-carboxylate
CID 154402673
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 55214615
3-[(4-ethoxycarbonyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoic acid
CID 167961400
ethyl 1-[(3-acetylphenyl)methyl]-4-benzylpiperidine-4-carboxylate
CID 26411542
1-[(6-methoxy-2-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979080
3-[[(2R)-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzamide
CID 124852603
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid (CID 122033557) is 3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid is CCCC1(C(=O)OCC)CCCN1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is DMMQYOLWCSLUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-9-18(17(22)23-4-2)10-6-11-19(18)13-14-7-5-8-15(12-14)16(20)21/h5,7-8,12H,3-4,6,9-11,13H2,1-2H3,(H,20,21).
What are the key properties of 3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid?
3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxycarbonyl-2-propylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122033557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).