tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate

C19H27F3N2O3 — CID 123308440

IUPACtert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate
SMILESCC(C1=CCC=CC1F)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H27F3N2O3/c1-12(13-7-5-6-8-14(13)20)15(23-17(26)27-18(2,3)4)16(25)24-10-9-19(21,22)11-24/h6-8,12,14-15H,5,9-11H2,1-4H3,(H,23,26)
InChIKeyLLOCXKCLRXVUFN-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate (PubChem CID 123308440) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate
PubChem CID123308440
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Nametert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate
SMILESCC(C1=CCC=CC1F)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H27F3N2O3/c1-12(13-7-5-6-8-14(13)20)15(23-17(26)27-18(2,3)4)16(25)24-10-9-19(21,22)11-24/h6-8,12,14-15H,5,9-11H2,1-4H3,(H,23,26)
InChIKeyLLOCXKCLRXVUFN-UHFFFAOYSA-N
XLogP3.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate (CID 123308440) is tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate is CC(C1=CCC=CC1F)C(NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate?
The InChIKey is LLOCXKCLRXVUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-12(13-7-5-6-8-14(13)20)15(23-17(26)27-18(2,3)4)16(25)24-10-9-19(21,22)11-24/h6-8,12,14-15H,5,9-11H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate has a molecular weight of 388.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,3-difluoropyrrolidin-1-yl)-3-(6-fluorocyclohexa-1,4-dien-1-yl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123308440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).