2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid

C16H23NO3 — CID 83981953

IUPAC2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid
SMILESCCC(CC1CCN(c2ccccc2OC)C1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-13(16(18)19)10-12-8-9-17(11-12)14-6-4-5-7-15(14)20-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyQLQSGHKHINRSKZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.02
Rot. Bonds6

About 2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid

2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid (PubChem CID 83981953) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid
PubChem CID83981953
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid
SMILESCCC(CC1CCN(c2ccccc2OC)C1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-3-13(16(18)19)10-12-8-9-17(11-12)14-6-4-5-7-15(14)20-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,18,19)
InChIKeyQLQSGHKHINRSKZ-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(4-ethoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid
CID 83982051
(E)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-phenylprop-2-en-1-amine
CID 119108419
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
CID 119870925
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 95141065
3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119953556
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119870926
1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 60614251
4-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565194
2,5-dimethoxy-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 47091619
7-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]heptanamide
CID 119870913
2-(cyclopropylmethylamino)-N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119895364

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid?
The IUPAC name of 2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid (CID 83981953) is 2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid?
The canonical SMILES for 2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid is CCC(CC1CCN(c2ccccc2OC)C1)C(=O)O.
What is the InChIKey of 2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid?
The InChIKey is QLQSGHKHINRSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-13(16(18)19)10-12-8-9-17(11-12)14-6-4-5-7-15(14)20-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid?
2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]butanoic acid is sourced from PubChem (CID 83981953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).