1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid

C18H27NO2 — CID 65068754

IUPAC1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCC(C)c2ccccc2)C1
InChIInChI=1S/C18H27NO2/c1-3-10-18(17(20)21)11-13-19(14-18)12-9-15(2)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,20,21)
InChIKeyODWCVRQRXPVATC-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.76
Rot. Bonds7

About 1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid

1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 65068754) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID65068754
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCC(C)c2ccccc2)C1
InChIInChI=1S/C18H27NO2/c1-3-10-18(17(20)21)11-13-19(14-18)12-9-15(2)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,20,21)
InChIKeyODWCVRQRXPVATC-UHFFFAOYSA-N
XLogP3.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-methylphenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148363
1-(3-phenylprop-2-ynyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63148622
1-[2-(2-fluorophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63152563
1-(2-phenylsulfanylethyl)-4-propylpiperidine-4-carboxylic acid
CID 79228801
1-(4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
CID 83158038
1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55166742
1-[(2-methylpyrazol-3-yl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068464
1-[2-(4-bromophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63152611
1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid
CID 103090450
1-(3-methoxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63152515
1-[(3S)-3-phenylbutyl]azetidine-3-carboxylic acid
CID 129371946
3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 63140519

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid (CID 65068754) is 1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(CCC(C)c2ccccc2)C1.
What is the InChIKey of 1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is ODWCVRQRXPVATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-10-18(17(20)21)11-13-19(14-18)12-9-15(2)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 289.42 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylbutyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65068754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).