[(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate

C13H21NO3 — CID 15935750

IUPAC[(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C13H21NO3/c1-10(15)17-12-6-4-5-11(9-12)13(16)14-7-2-3-8-14/h11-12H,2-9H2,1H3/t11-,12+/m1/s1
InChIKeyUJBSBNHEWZJGLP-NEPJUHHUSA-N
MW239.31 g/mol
LogP1.73
Rot. Bonds2

About [(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate

[(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate (PubChem CID 15935750) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is [(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate
PubChem CID15935750
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name[(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C13H21NO3/c1-10(15)17-12-6-4-5-11(9-12)13(16)14-7-2-3-8-14/h11-12H,2-9H2,1H3/t11-,12+/m1/s1
InChIKeyUJBSBNHEWZJGLP-NEPJUHHUSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate?
The IUPAC name of [(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate (CID 15935750) is [(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate.
What is the SMILES notation for [(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate?
The canonical SMILES for [(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate is CC(=O)O[C@H]1CCC[C@@H](C(=O)N2CCCC2)C1.
What is the InChIKey of [(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate?
The InChIKey is UJBSBNHEWZJGLP-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(15)17-12-6-4-5-11(9-12)13(16)14-7-2-3-8-14/h11-12H,2-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of [(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate?
[(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate has a molecular weight of 239.31 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(pyrrolidine-1-carbonyl)cyclohexyl] acetate is sourced from PubChem (CID 15935750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).