trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate

C17H22O3 — CID 72734858

IUPACtrans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22O3/c1-5-20-16(19)14-10-13(14)15(18)11-6-8-12(9-7-11)17(2,3)4/h6-9,13-14H,5,10H2,1-4H3/t13-,14-/m1/s1
InChIKeyICPPAZJJTURTTJ-ZIAGYGMSSA-N
MW274.36 g/mol
LogP3.37
Rot. Bonds4

About trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate (PubChem CID 72734858) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate
PubChem CID72734858
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nametrans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22O3/c1-5-20-16(19)14-10-13(14)15(18)11-6-8-12(9-7-11)17(2,3)4/h6-9,13-14H,5,10H2,1-4H3/t13-,14-/m1/s1
InChIKeyICPPAZJJTURTTJ-ZIAGYGMSSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate (CID 72734858) is trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate?
The InChIKey is ICPPAZJJTURTTJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22O3/c1-5-20-16(19)14-10-13(14)15(18)11-6-8-12(9-7-11)17(2,3)4/h6-9,13-14H,5,10H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-(4-tert-butylbenzoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 72734858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).