tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

C10H16F2N2O2 — CID 97290179

IUPACtert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)[C@@H]2NC[C@@H]21
InChIInChI=1S/C10H16F2N2O2/c1-9(2,3)16-8(15)14-5-10(11,12)7-6(14)4-13-7/h6-7,13H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyXLTKDPRBZWJZEZ-NKWVEPMBSA-N
MW234.25 g/mol
LogP1.21
Rot. Bonds

About tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 97290179) has the molecular formula C10H16F2N2O2 and a molecular weight of 234.25 g/mol. Its IUPAC name is tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID97290179
Molecular FormulaC10H16F2N2O2
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Nametert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)[C@@H]2NC[C@@H]21
InChIInChI=1S/C10H16F2N2O2/c1-9(2,3)16-8(15)14-5-10(11,12)7-6(14)4-13-7/h6-7,13H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyXLTKDPRBZWJZEZ-NKWVEPMBSA-N
XLogP1.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5R)-2,5-dicyclopropylpiperazine-1-carboxylate
CID 95396444
tert-butyl 5,5-dimethyl-3,7-diazabicyclo[4.2.0]octane-3-carboxylate
CID 122411571
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
tert-butyl 6,6-difluoro-1-[2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
CID 175771918
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 97290175
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 175772133
tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 163283898
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl 2-tert-butyl-5,5-difluoropiperidine-1-carboxylate
CID 168743098

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 97290179) is tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)[C@@H]2NC[C@@H]21.
What is the InChIKey of tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is XLTKDPRBZWJZEZ-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H16F2N2O2/c1-9(2,3)16-8(15)14-5-10(11,12)7-6(14)4-13-7/h6-7,13H,4-5H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 97290179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).