3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid

C17H25NO3 — CID 64526180

IUPAC3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
SMILESCC(C)Oc1ccc(C(C)(CC(=O)O)N2CCCC2)cc1
InChIInChI=1S/C17H25NO3/c1-13(2)21-15-8-6-14(7-9-15)17(3,12-16(19)20)18-10-4-5-11-18/h6-9,13H,4-5,10-12H2,1-3H3,(H,19,20)
InChIKeyDPPIVHLFLZKPBZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.26
Rot. Bonds6

About 3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid

3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid (PubChem CID 64526180) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
PubChem CID64526180
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
SMILESCC(C)Oc1ccc(C(C)(CC(=O)O)N2CCCC2)cc1
InChIInChI=1S/C17H25NO3/c1-13(2)21-15-8-6-14(7-9-15)17(3,12-16(19)20)18-10-4-5-11-18/h6-9,13H,4-5,10-12H2,1-3H3,(H,19,20)
InChIKeyDPPIVHLFLZKPBZ-UHFFFAOYSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-yl)-3-(4-methoxyphenyl)butanoic acid
CID 64526937
3-(ethylamino)-3-(4-propan-2-yloxyphenyl)butanoic acid
CID 65233979
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid
CID 64529090
2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid
CID 19013093
3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64528718
3-(4-chlorophenyl)-3-morpholin-4-ylbutanoic acid
CID 64528314
2-morpholin-4-yl-2-(4-propan-2-yloxyphenyl)propanoic acid
CID 43803260
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470
3,3-dimethyl-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 62930718
3-(2,6-difluorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64527211
ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate
CID 64527625
3-(4-methoxyphenyl)-3-pyrrolidin-1-ylpentanoic acid
CID 64529115

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid (CID 64526180) is 3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid is CC(C)Oc1ccc(C(C)(CC(=O)O)N2CCCC2)cc1.
What is the InChIKey of 3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid?
The InChIKey is DPPIVHLFLZKPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(2)21-15-8-6-14(7-9-15)17(3,12-16(19)20)18-10-4-5-11-18/h6-9,13H,4-5,10-12H2,1-3H3,(H,19,20).
What are the key properties of 3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid?
3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 64526180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).