ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate

C11H16F2O2 — CID 102002530

IUPACethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate
SMILESCCC[C@@H]1[C@@H]2C[C@]2(C(=O)OCC)C1(F)F
InChIInChI=1S/C11H16F2O2/c1-3-5-7-8-6-10(8,11(7,12)13)9(14)15-4-2/h7-8H,3-6H2,1-2H3/t7-,8+,10+/m1/s1
InChIKeyLXPNMJXWSUWPLN-WEDXCCLWSA-N
MW218.24 g/mol
LogP2.62
Rot. Bonds4

About ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate

ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate (PubChem CID 102002530) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate
PubChem CID102002530
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Nameethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate
SMILESCCC[C@@H]1[C@@H]2C[C@]2(C(=O)OCC)C1(F)F
InChIInChI=1S/C11H16F2O2/c1-3-5-7-8-6-10(8,11(7,12)13)9(14)15-4-2/h7-8H,3-6H2,1-2H3/t7-,8+,10+/m1/s1
InChIKeyLXPNMJXWSUWPLN-WEDXCCLWSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (1R,4R)-2,2-difluorobicyclo[2.1.0]pentane-1-carboxylate
CID 10678846
diethyl 2-propylcyclopropane-1,1-dicarboxylate
CID 14811904
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
ethyl 1-cyano-3-propylcyclobutane-1-carboxylate
CID 79559745
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
CID 134845665
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
diethyl 2-(bromomethyl)cyclopropane-1,1-dicarboxylate
CID 12740750
diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate
CID 68664186
ethyl 1-(3,3-difluorocyclobutyl)sulfonylcyclopropane-1-carboxylate
CID 146442008
ethyl 3-iodo-1-methoxycyclobutane-1-carboxylate
CID 130422583

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate?
The IUPAC name of ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate (CID 102002530) is ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate?
The canonical SMILES for ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate is CCC[C@@H]1[C@@H]2C[C@]2(C(=O)OCC)C1(F)F.
What is the InChIKey of ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate?
The InChIKey is LXPNMJXWSUWPLN-WEDXCCLWSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-3-5-7-8-6-10(8,11(7,12)13)9(14)15-4-2/h7-8H,3-6H2,1-2H3/t7-,8+,10+/m1/s1.
What are the key properties of ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate?
ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate has a molecular weight of 218.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,4S)-2,2-difluoro-3-propylbicyclo[2.1.0]pentane-1-carboxylate is sourced from PubChem (CID 102002530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).