[(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide

C8H13BF3O2- — CID 166000319

IUPAC[(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide
SMILESCCOC(=O)[C@@H]1[C@H](CC)[C@H]1[B-](F)(F)F
InChIInChI=1S/C8H13BF3O2/c1-3-5-6(8(13)14-4-2)7(5)9(10,11)12/h5-7H,3-4H2,1-2H3/q-1/t5-,6+,7+/m0/s1
InChIKeyUMKLVWNVEYKZSY-RRKCRQDMSA-N
MW209.00 g/mol
LogP2.42
Rot. Bonds4

About [(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide

[(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide (PubChem CID 166000319) has the molecular formula C8H13BF3O2- and a molecular weight of 209.00 g/mol. Its IUPAC name is [(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide.

Molecular Properties

Compound Name[(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide
PubChem CID166000319
Molecular FormulaC8H13BF3O2-
Molecular Weight209.00 g/mol
Exact Mass209.10
IUPAC Name[(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide
SMILESCCOC(=O)[C@@H]1[C@H](CC)[C@H]1[B-](F)(F)F
InChIInChI=1S/C8H13BF3O2/c1-3-5-6(8(13)14-4-2)7(5)9(10,11)12/h5-7H,3-4H2,1-2H3/q-1/t5-,6+,7+/m0/s1
InChIKeyUMKLVWNVEYKZSY-RRKCRQDMSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.00
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-diethyl (1R,2R)-3-(hydroxymethyl)cyclopropane-1,2-dicarboxylate
CID 102308215
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
cis-ethyl (2R,3S)-2,3-bis(bromomethyl)cyclopropane-1-carboxylate
CID 11822694
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate
CID 71480426
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl 3,4-difluorobicyclo[4.1.0]hepta-2,4-diene-7-carboxylate
CID 135040910
ethyl 2,3-dihexylcyclopropane-1-carboxylate
CID 101157938
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide?
The IUPAC name of [(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide (CID 166000319) is [(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide.
What is the SMILES notation for [(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide?
The canonical SMILES for [(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide is CCOC(=O)[C@@H]1[C@H](CC)[C@H]1[B-](F)(F)F.
What is the InChIKey of [(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide?
The InChIKey is UMKLVWNVEYKZSY-RRKCRQDMSA-N. The full InChI is InChI=1S/C8H13BF3O2/c1-3-5-6(8(13)14-4-2)7(5)9(10,11)12/h5-7H,3-4H2,1-2H3/q-1/t5-,6+,7+/m0/s1.
What are the key properties of [(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide?
[(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide has a molecular weight of 209.00 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-2-ethoxycarbonyl-3-ethylcyclopropyl]-trifluoroboranuide is sourced from PubChem (CID 166000319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).