bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate)

C40H52F8N4O8 — CID 167677867

IUPACbis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate)
SMILESCOC(=O)C12CCN1C[C@@]1(C2)CC1(F)F.COC(=O)C12CCN1C[C@@]1(C2)CC1(F)F.COC(=O)C12CCN1C[C@]1(C2)CC1(F)F.COC(=O)C12CCN1C[C@]1(C2)CC1(F)F
InChIInChI=1S/4C10H13F2NO2/c4*1-15-7(14)9-2-3-13(9)6-8(4-9)5-10(8,11)12/h4*2-6H2,1H3/t4*8-,9?/m1100/s1
InChIKeyVBUGTUGCLAELGB-ZCVKVZDXSA-N
MW868.86 g/mol
LogP4.13
Rot. Bonds4

About bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate)

bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate) (PubChem CID 167677867) has the molecular formula C40H52F8N4O8 and a molecular weight of 868.86 g/mol. Its IUPAC name is bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate).

Molecular Properties

Compound Namebis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate)
PubChem CID167677867
Molecular FormulaC40H52F8N4O8
Molecular Weight868.86 g/mol
Exact Mass868.37
IUPAC Namebis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate)
SMILESCOC(=O)C12CCN1C[C@@]1(C2)CC1(F)F.COC(=O)C12CCN1C[C@@]1(C2)CC1(F)F.COC(=O)C12CCN1C[C@]1(C2)CC1(F)F.COC(=O)C12CCN1C[C@]1(C2)CC1(F)F
InChIInChI=1S/4C10H13F2NO2/c4*1-15-7(14)9-2-3-13(9)6-8(4-9)5-10(8,11)12/h4*2-6H2,1H3/t4*8-,9?/m1100/s1
InChIKeyVBUGTUGCLAELGB-ZCVKVZDXSA-N
XLogP4.13
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.86
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(4,4-difluoropiperidin-1-yl)cyclopropane-1-carboxylate
CID 169171710
ethane;methyl 1-(4-hydroxypiperidin-1-yl)cyclopropane-1-carboxylate
CID 144936847
methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
CID 62976408
methyl 4-piperazin-1-yl-1-propan-2-ylpiperidine-4-carboxylate
CID 54895312
6-O-tert-butyl 2-O-methyl 2-fluoro-6-azaspiro[3.5]nonane-2,6-dicarboxylate
CID 177329745
methyl 1-morpholin-4-ylcyclopentane-1-carboxylate
CID 67506200
1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
CID 84815102
methyl (2R,6S)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 170677374
2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 54275810
methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
CID 54981399
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189

Frequently Asked Questions

What is the IUPAC name of bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate)?
The IUPAC name of bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate) (CID 167677867) is bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate).
What is the SMILES notation for bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate)?
The canonical SMILES for bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate) is COC(=O)C12CCN1C[C@@]1(C2)CC1(F)F.COC(=O)C12CCN1C[C@@]1(C2)CC1(F)F.COC(=O)C12CCN1C[C@]1(C2)CC1(F)F.COC(=O)C12CCN1C[C@]1(C2)CC1(F)F.
What is the InChIKey of bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate)?
The InChIKey is VBUGTUGCLAELGB-ZCVKVZDXSA-N. The full InChI is InChI=1S/4C10H13F2NO2/c4*1-15-7(14)9-2-3-13(9)6-8(4-9)5-10(8,11)12/h4*2-6H2,1H3/t4*8-,9?/m1100/s1.
What are the key properties of bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate)?
bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate) has a molecular weight of 868.86 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl (3S)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate);bis(methyl (3R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-carboxylate) is sourced from PubChem (CID 167677867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).