trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate

C15H19F3O4 — CID 13390081

IUPACtrans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](C#CC(=O)OCC(F)(F)F)C1(C)C
InChIInChI=1S/C15H19F3O4/c1-13(2,3)22-12(20)11-9(14(11,4)5)6-7-10(19)21-8-15(16,17)18/h9,11H,8H2,1-5H3/t9-,11-/m0/s1
InChIKeySASGAKRZEIYNSU-ONGXEEELSA-N
MW320.31 g/mol
LogP2.71
Rot. Bonds2

About trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate

trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate (PubChem CID 13390081) has the molecular formula C15H19F3O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate
PubChem CID13390081
Molecular FormulaC15H19F3O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Nametrans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](C#CC(=O)OCC(F)(F)F)C1(C)C
InChIInChI=1S/C15H19F3O4/c1-13(2,3)22-12(20)11-9(14(11,4)5)6-7-10(19)21-8-15(16,17)18/h9,11H,8H2,1-5H3/t9-,11-/m0/s1
InChIKeySASGAKRZEIYNSU-ONGXEEELSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2,2-dimethyl-3-(1-propynyl)cyclopropanecarboxylate
CID 10899275
2,2-Dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
CID 13390082
(1R,cis) 2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)-1-propynyl]-cyclopropane-carboxylic acid
CID 13390083
3-[3-(2,2-Difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 19838853
Ethyl 2,2-dimethyl-3-(3,3,3-trifluoroprop-1-ynyl)cyclopropane-1-carboxylate
CID 20260280
cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
CID 22837137
(1R,cis) 2,2-dimethyl-3-[3-oxo-3-(2,2-difluoroethoxy)-1-propynyl]-cyclopropane-carboxylic acid
CID 22837141
cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22837161
2,2-Dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
CID 70489545
Tert.butyl(1R,cis)2,2-dimethyl-3-[3-oxo-3-(2,2-difluoroethoxy)-1-propynyl]-cyclopropane-carboxylate
CID 86740314
Propan-2-yl 2-(difluoromethyl)-1-propan-2-ylcyclopropane-1-carboxylate
CID 132092326
Tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate
CID 135382676

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate (CID 13390081) is trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@H](C#CC(=O)OCC(F)(F)F)C1(C)C.
What is the InChIKey of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate?
The InChIKey is SASGAKRZEIYNSU-ONGXEEELSA-N. The full InChI is InChI=1S/C15H19F3O4/c1-13(2,3)22-12(20)11-9(14(11,4)5)6-7-10(19)21-8-15(16,17)18/h9,11H,8H2,1-5H3/t9-,11-/m0/s1.
What are the key properties of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate?
trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate has a molecular weight of 320.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 13390081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).