3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid

C15H20N2O3 — CID 61207658

IUPAC3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
SMILESCCC1CCCN1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-2-13-7-4-8-17(13)15(20)16-10-11-5-3-6-12(9-11)14(18)19/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H,16,20)(H,18,19)
InChIKeyGWSHNSFNVRFUCE-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.47
Rot. Bonds4

About 3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid

3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 61207658) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
PubChem CID61207658
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
SMILESCCC1CCCN1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-2-13-7-4-8-17(13)15(20)16-10-11-5-3-6-12(9-11)14(18)19/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H,16,20)(H,18,19)
InChIKeyGWSHNSFNVRFUCE-UHFFFAOYSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid (CID 61207658) is 3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid is CCC1CCCN1C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is GWSHNSFNVRFUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-13-7-4-8-17(13)15(20)16-10-11-5-3-6-12(9-11)14(18)19/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid?
3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 61207658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).