3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid

C16H19NO2 — CID 166687016

IUPAC3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid
SMILESCC1(c2cccc(C(=O)O)c2)CCNC1=C1CCC1
InChIInChI=1S/C16H19NO2/c1-16(8-9-17-14(16)11-4-2-5-11)13-7-3-6-12(10-13)15(18)19/h3,6-7,10,17H,2,4-5,8-9H2,1H3,(H,18,19)
InChIKeyKLXDYVPIDVVBGR-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.07
Rot. Bonds2

About 3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid

3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid (PubChem CID 166687016) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid
PubChem CID166687016
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid
SMILESCC1(c2cccc(C(=O)O)c2)CCNC1=C1CCC1
InChIInChI=1S/C16H19NO2/c1-16(8-9-17-14(16)11-4-2-5-11)13-7-3-6-12(10-13)15(18)19/h3,6-7,10,17H,2,4-5,8-9H2,1H3,(H,18,19)
InChIKeyKLXDYVPIDVVBGR-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid?
The IUPAC name of 3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid (CID 166687016) is 3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid.
What is the SMILES notation for 3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid?
The canonical SMILES for 3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid is CC1(c2cccc(C(=O)O)c2)CCNC1=C1CCC1.
What is the InChIKey of 3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid?
The InChIKey is KLXDYVPIDVVBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-16(8-9-17-14(16)11-4-2-5-11)13-7-3-6-12(10-13)15(18)19/h3,6-7,10,17H,2,4-5,8-9H2,1H3,(H,18,19).
What are the key properties of 3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid?
3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclobutylidene-3-methylpyrrolidin-3-yl)benzoic acid is sourced from PubChem (CID 166687016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).