(6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]

C13H21F2N — CID 176776468

IUPAC(6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]
SMILES[2H]C1([2H])CC[C@@]2(C([2H])([2H])C(C)C)C[C@@]3(CN12)CC3(F)F
InChIInChI=1S/C13H21F2N/c1-10(2)6-12-4-3-5-16(12)9-11(7-12)8-13(11,14)15/h10H,3-9H2,1-2H3/t11-,12+/m0/s1/i5D2,6D2
InChIKeyVJFDVVIXPNKRDL-CCVHORCTSA-N
MW233.34 g/mol
LogP3.30
Rot. Bonds2

About (6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]

(6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane] (PubChem CID 176776468) has the molecular formula C13H21F2N and a molecular weight of 233.34 g/mol. Its IUPAC name is (6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane].

Molecular Properties

Compound Name(6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]
PubChem CID176776468
Molecular FormulaC13H21F2N
Molecular Weight233.34 g/mol
Exact Mass233.19
IUPAC Name(6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]
SMILES[2H]C1([2H])CC[C@@]2(C([2H])([2H])C(C)C)C[C@@]3(CN12)CC3(F)F
InChIInChI=1S/C13H21F2N/c1-10(2)6-12-4-3-5-16(12)9-11(7-12)8-13(11,14)15/h10H,3-9H2,1-2H3/t11-,12+/m0/s1/i5D2,6D2
InChIKeyVJFDVVIXPNKRDL-CCVHORCTSA-N
XLogP3.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]?
The IUPAC name of (6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane] (CID 176776468) is (6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane].
What is the SMILES notation for (6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]?
The canonical SMILES for (6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane] is [2H]C1([2H])CC[C@@]2(C([2H])([2H])C(C)C)C[C@@]3(CN12)CC3(F)F.
What is the InChIKey of (6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]?
The InChIKey is VJFDVVIXPNKRDL-CCVHORCTSA-N. The full InChI is InChI=1S/C13H21F2N/c1-10(2)6-12-4-3-5-16(12)9-11(7-12)8-13(11,14)15/h10H,3-9H2,1-2H3/t11-,12+/m0/s1/i5D2,6D2.
What are the key properties of (6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane]?
(6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane] has a molecular weight of 233.34 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-3,3-dideuterio-8-(1,1-dideuterio-2-methylpropyl)-1',1'-difluorospiro[1,2,5,7-tetrahydropyrrolizine-6,2'-cyclopropane] is sourced from PubChem (CID 176776468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).