[(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate

C14H22FNO3 — CID 130467781

IUPAC[(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate
SMILESCC(C)[C@H]1CCCC[C@@H]1OC(=O)[C@]1(F)CCNC1=O
InChIInChI=1S/C14H22FNO3/c1-9(2)10-5-3-4-6-11(10)19-13(18)14(15)7-8-16-12(14)17/h9-11H,3-8H2,1-2H3,(H,16,17)/t10-,11+,14+/m1/s1
InChIKeyKLQURBRAKCFTSS-SUNKGSAMSA-N
MW271.33 g/mol
LogP1.97
Rot. Bonds3

About [(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate

[(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate (PubChem CID 130467781) has the molecular formula C14H22FNO3 and a molecular weight of 271.33 g/mol. Its IUPAC name is [(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate
PubChem CID130467781
Molecular FormulaC14H22FNO3
Molecular Weight271.33 g/mol
Exact Mass271.16
IUPAC Name[(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate
SMILESCC(C)[C@H]1CCCC[C@@H]1OC(=O)[C@]1(F)CCNC1=O
InChIInChI=1S/C14H22FNO3/c1-9(2)10-5-3-4-6-11(10)19-13(18)14(15)7-8-16-12(14)17/h9-11H,3-8H2,1-2H3,(H,16,17)/t10-,11+,14+/m1/s1
InChIKeyKLQURBRAKCFTSS-SUNKGSAMSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate (CID 130467781) is [(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate is CC(C)[C@H]1CCCC[C@@H]1OC(=O)[C@]1(F)CCNC1=O.
What is the InChIKey of [(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate?
The InChIKey is KLQURBRAKCFTSS-SUNKGSAMSA-N. The full InChI is InChI=1S/C14H22FNO3/c1-9(2)10-5-3-4-6-11(10)19-13(18)14(15)7-8-16-12(14)17/h9-11H,3-8H2,1-2H3,(H,16,17)/t10-,11+,14+/m1/s1.
What are the key properties of [(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate?
[(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate has a molecular weight of 271.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 130467781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).