cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate

C17H20O3 — CID 102414455

IUPACcis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C#Cc2ccc(OC)cc2)C1(C)C
InChIInChI=1S/C17H20O3/c1-5-20-16(18)15-14(17(15,2)3)11-8-12-6-9-13(19-4)10-7-12/h6-7,9-10,14-15H,5H2,1-4H3/t14-,15+/m0/s1
InChIKeyOLXDIHWPDCICOP-LSDHHAIUSA-N
MW272.34 g/mol
LogP2.88
Rot. Bonds3

About cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate

cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 102414455) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID102414455
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namecis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C#Cc2ccc(OC)cc2)C1(C)C
InChIInChI=1S/C17H20O3/c1-5-20-16(18)15-14(17(15,2)3)11-8-12-6-9-13(19-4)10-7-12/h6-7,9-10,14-15H,5H2,1-4H3/t14-,15+/m0/s1
InChIKeyOLXDIHWPDCICOP-LSDHHAIUSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
ethyl N-[3-(4-methoxyphenyl)prop-2-ynyl]carbamate
CID 90549022
ethyl 3-ethoxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889591
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
ethyl 2,2-dimethyl-3-(5-methylfuran-2-yl)cyclopropane-1-carboxylate
CID 23272545
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
ethyl (2R,4R)-4-ethyl-1-(4-ethynylphenyl)bicyclo[1.1.0]butane-2-carboxylate
CID 140932192
ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate
CID 606585
cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid
CID 90673059
ethyl (3R,4R)-3-[(4-methoxybenzoyl)amino]-4-[2-(4-methylphenyl)ethynyl]-2-oxo-4H-chromene-3-carboxylate
CID 141438569
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate
CID 10022675

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 102414455) is cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)[C@H]1[C@H](C#Cc2ccc(OC)cc2)C1(C)C.
What is the InChIKey of cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OLXDIHWPDCICOP-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H20O3/c1-5-20-16(18)15-14(17(15,2)3)11-8-12-6-9-13(19-4)10-7-12/h6-7,9-10,14-15H,5H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3S)-3-[2-(4-methoxyphenyl)ethynyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 102414455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).