trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

C17H19F3O3 — CID 72722530

IUPACtrans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCC(=O)[C@@]1(C(=O)OC(C)(C)C)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3O3/c1-10(21)16(14(22)23-15(2,3)4)9-13(16)11-5-7-12(8-6-11)17(18,19)20/h5-8,13H,9H2,1-4H3/t13-,16-/m0/s1
InChIKeyDYDNFDPPDGWVTR-BBRMVZONSA-N
MW328.33 g/mol
LogP4.11
Rot. Bonds3

About trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 72722530) has the molecular formula C17H19F3O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID72722530
Molecular FormulaC17H19F3O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Nametrans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCC(=O)[C@@]1(C(=O)OC(C)(C)C)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3O3/c1-10(21)16(14(22)23-15(2,3)4)9-13(16)11-5-7-12(8-6-11)17(18,19)20/h5-8,13H,9H2,1-4H3/t13-,16-/m0/s1
InChIKeyDYDNFDPPDGWVTR-BBRMVZONSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
6-Cyclopentyl-6-[2-(4-isopropylphenyl)ethyl]tetrahydropyran-2,4-dione
CID 16076105
2-[4-(Trifluoromethyl)phenyl]cyclopropanecarboxylic acid ethyl ester
CID 12997260
Dimethyl 2-(4-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 24808645
[(E)-1,1,1-trifluorohept-2-en-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177645603
[(E)-1,1,1-trifluoronon-2-en-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177655397
[(E)-1,1,1-trifluorohex-2-en-2-yl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177656693
Dimethyl 2-[1-[4-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 11392911
Tert-butyl 2-benzyl-5,5-difluoropent-4-enoate
CID 14435758
tert-butyl (2S)-2-benzyl-2-fluoro-3-oxobutanoate
CID 135041493
Ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate
CID 10890932
Ethyl (1R,2R)-2-[4-(Trifluoromethyl)phenyl]cyclopropanecarboxylate
CID 11817745

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 72722530) is trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is CC(=O)[C@@]1(C(=O)OC(C)(C)C)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is DYDNFDPPDGWVTR-BBRMVZONSA-N. The full InChI is InChI=1S/C17H19F3O3/c1-10(21)16(14(22)23-15(2,3)4)9-13(16)11-5-7-12(8-6-11)17(18,19)20/h5-8,13H,9H2,1-4H3/t13-,16-/m0/s1.
What are the key properties of trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2S)-1-acetyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 72722530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).