(3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate

C14H25NO2 — CID 78923050

IUPAC(3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate
SMILESCC1CC(OC(=O)[C@H]2CCCN2)CC(C)(C)C1
InChIInChI=1S/C14H25NO2/c1-10-7-11(9-14(2,3)8-10)17-13(16)12-5-4-6-15-12/h10-12,15H,4-9H2,1-3H3/t10?,11?,12-/m1/s1
InChIKeyRBKGPMUIWWIHKD-HTAVTVPLSA-N
MW239.36 g/mol
LogP2.50
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate

(3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate (PubChem CID 78923050) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate
PubChem CID78923050
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate
SMILESCC1CC(OC(=O)[C@H]2CCCN2)CC(C)(C)C1
InChIInChI=1S/C14H25NO2/c1-10-7-11(9-14(2,3)8-10)17-13(16)12-5-4-6-15-12/h10-12,15H,4-9H2,1-3H3/t10?,11?,12-/m1/s1
InChIKeyRBKGPMUIWWIHKD-HTAVTVPLSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate (CID 78923050) is (3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate is CC1CC(OC(=O)[C@H]2CCCN2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate?
The InChIKey is RBKGPMUIWWIHKD-HTAVTVPLSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10-7-11(9-14(2,3)8-10)17-13(16)12-5-4-6-15-12/h10-12,15H,4-9H2,1-3H3/t10?,11?,12-/m1/s1.
What are the key properties of (3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate?
(3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate has a molecular weight of 239.36 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) (2R)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 78923050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).