3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid

C17H31NO2 — CID 107430477

IUPAC3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid
SMILESCC(C)CC1CCCC(N2CCC(CCC(=O)O)C2)C1
InChIInChI=1S/C17H31NO2/c1-13(2)10-15-4-3-5-16(11-15)18-9-8-14(12-18)6-7-17(19)20/h13-16H,3-12H2,1-2H3,(H,19,20)
InChIKeyUKZVCUZSGGZEDS-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.78
Rot. Bonds6

About 3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid

3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 107430477) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid
PubChem CID107430477
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid
SMILESCC(C)CC1CCCC(N2CCC(CCC(=O)O)C2)C1
InChIInChI=1S/C17H31NO2/c1-13(2)10-15-4-3-5-16(11-15)18-9-8-14(12-18)6-7-17(19)20/h13-16H,3-12H2,1-2H3,(H,19,20)
InChIKeyUKZVCUZSGGZEDS-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid (CID 107430477) is 3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid is CC(C)CC1CCCC(N2CCC(CCC(=O)O)C2)C1.
What is the InChIKey of 3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is UKZVCUZSGGZEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13(2)10-15-4-3-5-16(11-15)18-9-8-14(12-18)6-7-17(19)20/h13-16H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 281.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 107430477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).