2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid

C17H26N2O2 — CID 64529144

IUPAC2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid
SMILESCCN(CC)C1(CC(=O)O)CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-3-19(4-2)17(12-16(20)21)10-11-18(14-17)13-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3,(H,20,21)
InChIKeyRHFOXCGYMRCQMS-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.45
Rot. Bonds7

About 2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid

2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid (PubChem CID 64529144) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid
PubChem CID64529144
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid
SMILESCCN(CC)C1(CC(=O)O)CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-3-19(4-2)17(12-16(20)21)10-11-18(14-17)13-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3,(H,20,21)
InChIKeyRHFOXCGYMRCQMS-UHFFFAOYSA-N
XLogP2.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1-benzyl-3-(dibenzylamino)pyrrolidin-3-yl]methanol
CID 54376302
1-benzyl-4-(diethylamino)piperidine-4-carboxylic acid
CID 43803654
2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid
CID 69082275
1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691457
3-(aminomethyl)-1-benzyl-N-butan-2-yl-N-methylpyrrolidin-3-amine
CID 43272771
3-(aminomethyl)-1-benzyl-N-methyl-N-pentylpyrrolidin-3-amine
CID 43294664
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
2-(1-benzyl-3-hydroxypyrrolidin-3-yl)propanoic acid
CID 55071707
3-(aminomethyl)-1-benzyl-N-(2-ethoxyethyl)-N-methylpyrrolidin-3-amine
CID 81035394
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate
CID 113225276

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid (CID 64529144) is 2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid is CCN(CC)C1(CC(=O)O)CCN(Cc2ccccc2)C1.
What is the InChIKey of 2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid?
The InChIKey is RHFOXCGYMRCQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-19(4-2)17(12-16(20)21)10-11-18(14-17)13-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid?
2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid has a molecular weight of 290.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-(diethylamino)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 64529144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).