tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate

C12H20F2N2O2 — CID 135394709

IUPACtert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NCC(F)(F)C2C1
InChIInChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-5-4-9-8(6-16)12(13,14)7-15-9/h8-9,15H,4-7H2,1-3H3
InChIKeyJDVNFFNXDUWBPN-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.85
Rot. Bonds

About tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 135394709) has the molecular formula C12H20F2N2O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID135394709
Molecular FormulaC12H20F2N2O2
Molecular Weight262.30 g/mol
Exact Mass262.15
IUPAC Nametert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NCC(F)(F)C2C1
InChIInChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-5-4-9-8(6-16)12(13,14)7-15-9/h8-9,15H,4-7H2,1-3H3
InChIKeyJDVNFFNXDUWBPN-UHFFFAOYSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

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CID 86222703
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 57218991
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tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate
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tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate (CID 135394709) is tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2NCC(F)(F)C2C1.
What is the InChIKey of tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is JDVNFFNXDUWBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O2/c1-11(2,3)18-10(17)16-5-4-9-8(6-16)12(13,14)7-15-9/h8-9,15H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-2,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 135394709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).