trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate

C10H14O2 — CID 146082431

IUPACtrans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate
SMILESC#C[C@H]1C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C10H14O2/c1-5-7-6-8(7)9(11)12-10(2,3)4/h1,7-8H,6H2,2-4H3/t7-,8+/m0/s1
InChIKeyZZQUFTNRQVFWCQ-JGVFFNPUSA-N
MW166.22 g/mol
LogP1.60
Rot. Bonds1

About trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate

trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate (PubChem CID 146082431) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate
PubChem CID146082431
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Nametrans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate
SMILESC#C[C@H]1C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C10H14O2/c1-5-7-6-8(7)9(11)12-10(2,3)4/h1,7-8H,6H2,2-4H3/t7-,8+/m0/s1
InChIKeyZZQUFTNRQVFWCQ-JGVFFNPUSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate
CID 167731308
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429
tert-butyl 2-ethenylcyclopropane-1-carboxylate
CID 14140138
tert-butyl 2-(methylamino)cyclopropane-1-carboxylate
CID 156544485
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate
CID 70253101

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate (CID 146082431) is trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate is C#C[C@H]1C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate?
The InChIKey is ZZQUFTNRQVFWCQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14O2/c1-5-7-6-8(7)9(11)12-10(2,3)4/h1,7-8H,6H2,2-4H3/t7-,8+/m0/s1.
What are the key properties of trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate?
trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2S)-2-ethynylcyclopropane-1-carboxylate is sourced from PubChem (CID 146082431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).