ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate

C17H18O2 — CID 140932192

IUPACethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate
SMILESC#Cc1ccc(C23C(CC)C2[C@H]3C(=O)OCC)cc1
InChIInChI=1S/C17H18O2/c1-4-11-7-9-12(10-8-11)17-13(5-2)14(17)15(17)16(18)19-6-3/h1,7-10,13-15H,5-6H2,2-3H3/t13?,14?,15-,17?/m0/s1
InChIKeyQWGIDWJWYJNVHF-LETWWHAPSA-N
MW254.33 g/mol
LogP2.75
Rot. Bonds4

About ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate

ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate (PubChem CID 140932192) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate
PubChem CID140932192
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Nameethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate
SMILESC#Cc1ccc(C23C(CC)C2[C@H]3C(=O)OCC)cc1
InChIInChI=1S/C17H18O2/c1-4-11-7-9-12(10-8-11)17-13(5-2)14(17)15(17)16(18)19-6-3/h1,7-10,13-15H,5-6H2,2-3H3/t13?,14?,15-,17?/m0/s1
InChIKeyQWGIDWJWYJNVHF-LETWWHAPSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.75
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

ethyl 4-ethyl-1-(4-methoxyphenyl)bicyclo[1.1.0]butane-2-carboxylate
CID 140932210
carbon dioxide;ethyl (2R,4R)-1-(4-chlorophenyl)-4-ethylbicyclo[1.1.0]butane-2-carboxylate
CID 159623448
ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
CID 100983176
cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 102414455
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
ethyl 3-ethoxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889591
ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
CID 141377417
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
diethyl (4S)-4-(4-ethynylphenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate
CID 126685726
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]pentanedioate
CID 101480653
diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101024758
diethyl (2S)-2-[(4-ethynylphenyl)carbamoylamino]butanedioate
CID 101480654

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate?
The IUPAC name of ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate (CID 140932192) is ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate?
The canonical SMILES for ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate is C#Cc1ccc(C23C(CC)C2[C@H]3C(=O)OCC)cc1.
What is the InChIKey of ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate?
The InChIKey is QWGIDWJWYJNVHF-LETWWHAPSA-N. The full InChI is InChI=1S/C17H18O2/c1-4-11-7-9-12(10-8-11)17-13(5-2)14(17)15(17)16(18)19-6-3/h1,7-10,13-15H,5-6H2,2-3H3/t13?,14?,15-,17?/m0/s1.
What are the key properties of ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate?
ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate is sourced from PubChem (CID 140932192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).