4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid

C13H23NO2 — CID 165463044

IUPAC4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CCCC(C2CNCC2C(=O)O)C1
InChIInChI=1S/C13H23NO2/c1-13(2)5-3-4-9(6-13)10-7-14-8-11(10)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyAVANJWWITKURQU-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.12
Rot. Bonds2

About 4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid

4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid (PubChem CID 165463044) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid
PubChem CID165463044
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)CCCC(C2CNCC2C(=O)O)C1
InChIInChI=1S/C13H23NO2/c1-13(2)5-3-4-9(6-13)10-7-14-8-11(10)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyAVANJWWITKURQU-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid (CID 165463044) is 4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid is CC1(C)CCCC(C2CNCC2C(=O)O)C1.
What is the InChIKey of 4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AVANJWWITKURQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-13(2)5-3-4-9(6-13)10-7-14-8-11(10)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid?
4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid has a molecular weight of 225.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylcyclohexyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 165463044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).