trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate

C15H22F2O2 — CID 10038879

IUPACtrans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1/C(=C\[C@H]2[C@@H](C(=O)OC(C)(C)C)C2(C)C)C1(F)F
InChIInChI=1S/C15H22F2O2/c1-8-9(15(8,16)17)7-10-11(14(10,5)6)12(18)19-13(2,3)4/h7-8,10-11H,1-6H3/b9-7+/t8?,10-,11-/m0/s1
InChIKeyHKLRPEHVYSUQDL-MJDYKCOBSA-N
MW272.33 g/mol
LogP3.81
Rot. Bonds2

About trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 10038879) has the molecular formula C15H22F2O2 and a molecular weight of 272.33 g/mol. Its IUPAC name is trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID10038879
Molecular FormulaC15H22F2O2
Molecular Weight272.33 g/mol
Exact Mass272.16
IUPAC Nametrans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1/C(=C\[C@H]2[C@@H](C(=O)OC(C)(C)C)C2(C)C)C1(F)F
InChIInChI=1S/C15H22F2O2/c1-8-9(15(8,16)17)7-10-11(14(10,5)6)12(18)19-13(2,3)4/h7-8,10-11H,1-6H3/b9-7+/t8?,10-,11-/m0/s1
InChIKeyHKLRPEHVYSUQDL-MJDYKCOBSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11521335
tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate
CID 87195750
cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 140540652
trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57264355
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate
CID 102246878
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid
CID 13093787
tert-butyl 3-acetyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889585
ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 68746272
cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540653

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 10038879) is trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate is CC1/C(=C\[C@H]2[C@@H](C(=O)OC(C)(C)C)C2(C)C)C1(F)F.
What is the InChIKey of trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is HKLRPEHVYSUQDL-MJDYKCOBSA-N. The full InChI is InChI=1S/C15H22F2O2/c1-8-9(15(8,16)17)7-10-11(14(10,5)6)12(18)19-13(2,3)4/h7-8,10-11H,1-6H3/b9-7+/t8?,10-,11-/m0/s1.
What are the key properties of trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 10038879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).