tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate

C15H23F2NO3 — CID 146633700

IUPACtert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1C1CCC(F)(F)CC1
InChIInChI=1S/C15H23F2NO3/c1-14(2,3)21-13(20)18-11(4-5-12(18)19)10-6-8-15(16,17)9-7-10/h10-11H,4-9H2,1-3H3
InChIKeyAPCQGWIHLRPVLC-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.74
Rot. Bonds1

About tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate

tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate (PubChem CID 146633700) has the molecular formula C15H23F2NO3 and a molecular weight of 303.35 g/mol. Its IUPAC name is tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate
PubChem CID146633700
Molecular FormulaC15H23F2NO3
Molecular Weight303.35 g/mol
Exact Mass303.16
IUPAC Nametert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC1C1CCC(F)(F)CC1
InChIInChI=1S/C15H23F2NO3/c1-14(2,3)21-13(20)18-11(4-5-12(18)19)10-6-8-15(16,17)9-7-10/h10-11H,4-9H2,1-3H3
InChIKeyAPCQGWIHLRPVLC-UHFFFAOYSA-N
XLogP3.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl (3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 96591420
tert-butyl 2-cyclohexyl-4,6-dioxopiperidine-1-carboxylate
CID 90871417
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl (2S)-2-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 150069068
tert-butyl 2-(3-methoxyoxiran-2-yl)-6-oxopiperidine-1-carboxylate
CID 163658790
2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730
tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 89281797
tert-butyl (1S,6S)-6-fluoro-3,5-dioxo-2,4-diazabicyclo[4.2.0]octane-2-carboxylate
CID 178200768
tert-butyl 8-bromo-2-cyclopropyl-6,7-difluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate (CID 146633700) is tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC1C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate?
The InChIKey is APCQGWIHLRPVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO3/c1-14(2,3)21-13(20)18-11(4-5-12(18)19)10-6-8-15(16,17)9-7-10/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate?
tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate has a molecular weight of 303.35 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-difluorocyclohexyl)-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 146633700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).