4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid

C15H27NO2 — CID 104575954

IUPAC4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C1CCC(C2CNCC2C(=O)O)CC1
InChIInChI=1S/C15H27NO2/c1-15(2,3)11-6-4-10(5-7-11)12-8-16-9-13(12)14(17)18/h10-13,16H,4-9H2,1-3H3,(H,17,18)
InChIKeyNBHJJEMDCXOSKG-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.76
Rot. Bonds2

About 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid

4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid (PubChem CID 104575954) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid
PubChem CID104575954
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C1CCC(C2CNCC2C(=O)O)CC1
InChIInChI=1S/C15H27NO2/c1-15(2,3)11-6-4-10(5-7-11)12-8-16-9-13(12)14(17)18/h10-13,16H,4-9H2,1-3H3,(H,17,18)
InChIKeyNBHJJEMDCXOSKG-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid (CID 104575954) is 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid is CC(C)(C)C1CCC(C2CNCC2C(=O)O)CC1.
What is the InChIKey of 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NBHJJEMDCXOSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-15(2,3)11-6-4-10(5-7-11)12-8-16-9-13(12)14(17)18/h10-13,16H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid?
4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid has a molecular weight of 253.39 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylcyclohexyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 104575954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).