4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate

C20H23F3N2O4 — CID 46218070

IUPAC4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate
SMILESC=CCOC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C20H23F3N2O4/c1-5-10-28-17(27)14(12-16(26)29-18(2,3)4)11-13-6-8-15(9-7-13)19(24-25-19)20(21,22)23/h5-9,14H,1,10-12H2,2-4H3/t14-/m1/s1
InChIKeyYSBQHPQGGGIEEN-CQSZACIVSA-N
MW412.41 g/mol
LogP4.49
Rot. Bonds8

About 4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate

4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate (PubChem CID 46218070) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate
PubChem CID46218070
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate
SMILESC=CCOC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C20H23F3N2O4/c1-5-10-28-17(27)14(12-16(26)29-18(2,3)4)11-13-6-8-15(9-7-13)19(24-25-19)20(21,22)23/h5-9,14H,1,10-12H2,2-4H3/t14-/m1/s1
InChIKeyYSBQHPQGGGIEEN-CQSZACIVSA-N
XLogP4.49
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate 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

(3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid
CID 46217955
(2,3,4,5,6-pentafluorophenyl) (2R)-4-[[tert-butyl(dimethyl)silyl]oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoate
CID 46218073
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
CID 122224327
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
tert-butyl 2-[2-(dimethylamino)ethyl-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]acetate
CID 167856207
6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate
CID 174397044
tert-butyl 2-amino-3-(4-prop-2-enoxyphenyl)propanoate
CID 123981961
4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate
CID 159437367
prop-2-enyl 2-amino-3-(4-fluorophenyl)propanoate;hydrochloride
CID 174107784
diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate (CID 46218070) is 4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate is C=CCOC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate?
The InChIKey is YSBQHPQGGGIEEN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23F3N2O4/c1-5-10-28-17(27)14(12-16(26)29-18(2,3)4)11-13-6-8-15(9-7-13)19(24-25-19)20(21,22)23/h5-9,14H,1,10-12H2,2-4H3/t14-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate?
4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate has a molecular weight of 412.41 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-prop-2-enyl (2R)-2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanedioate is sourced from PubChem (CID 46218070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).