trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate

C17H20O3 — CID 15467190

IUPACtrans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate
SMILESCCCCO[C@@H]1C[C@@]1(C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C17H20O3/c1-3-4-12-20-15-13-17(15,16(18)19-2)11-10-14-8-6-5-7-9-14/h5-9,15H,3-4,12-13H2,1-2H3/t15-,17-/m1/s1
InChIKeyYCVXSQGDGQSCTB-NVXWUHKLSA-N
MW272.34 g/mol
LogP2.79
Rot. Bonds5

About trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate

trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate (PubChem CID 15467190) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate
PubChem CID15467190
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Nametrans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate
SMILESCCCCO[C@@H]1C[C@@]1(C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C17H20O3/c1-3-4-12-20-15-13-17(15,16(18)19-2)11-10-14-8-6-5-7-9-14/h5-9,15H,3-4,12-13H2,1-2H3/t15-,17-/m1/s1
InChIKeyYCVXSQGDGQSCTB-NVXWUHKLSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate
CID 15482916
butyl 3-phenylprop-2-ynoate
CID 11769566
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
methyl (2E)-2-(3-phenylprop-2-ynylidene)hexanoate
CID 10331988
9-butoxy-9-(2-phenylethynyl)fluorene
CID 153436010
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-dibutoxyphosphorylethynylbenzene
CID 10541814
butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
CID 3838122
N-butyl-3-phenylprop-2-ynamide
CID 141247412
3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one
CID 154710100
dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 135028383
N-butoxy-N-(2-phenylethynyl)benzamide
CID 87815737

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate (CID 15467190) is trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate is CCCCO[C@@H]1C[C@@]1(C#Cc1ccccc1)C(=O)OC.
What is the InChIKey of trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate?
The InChIKey is YCVXSQGDGQSCTB-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H20O3/c1-3-4-12-20-15-13-17(15,16(18)19-2)11-10-14-8-6-5-7-9-14/h5-9,15H,3-4,12-13H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate?
trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 15467190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).