[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate

C14H23NO3 — CID 23623629

IUPAC[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESC[C@@H]1C[C@H](OC(=O)[C@@H]2CCC(=O)N2)CC(C)(C)C1
InChIInChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)/t9-,10+,11+/m1/s1
InChIKeyFXAAOALUHHXBSO-VWYCJHECSA-N
MW253.34 g/mol
LogP2.02
Rot. Bonds2

About [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate

[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 23623629) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID23623629
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESC[C@@H]1C[C@H](OC(=O)[C@@H]2CCC(=O)N2)CC(C)(C)C1
InChIInChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)/t9-,10+,11+/m1/s1
InChIKeyFXAAOALUHHXBSO-VWYCJHECSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate (CID 23623629) is [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate is C[C@@H]1C[C@H](OC(=O)[C@@H]2CCC(=O)N2)CC(C)(C)C1.
What is the InChIKey of [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is FXAAOALUHHXBSO-VWYCJHECSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)/t9-,10+,11+/m1/s1.
What are the key properties of [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate?
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 23623629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).