1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate

C18H19F3N2O4 — CID 137316261

IUPAC1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate
SMILESC=C(C(=O)OC(C)(C)C)[C@@H](C(=[N+]=[N-])C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C18H19F3N2O4/c1-11(15(24)27-17(2,3)4)13(12-8-6-5-7-9-12)14(23-22)16(25)26-10-18(19,20)21/h5-9,13H,1,10H2,2-4H3/t13-/m1/s1
InChIKeyJSMWXCQRMJTSBI-CYBMUJFWSA-N
MW384.35 g/mol
LogP3.44
Rot. Bonds6

About 1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate

1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate (PubChem CID 137316261) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate
PubChem CID137316261
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate
SMILESC=C(C(=O)OC(C)(C)C)[C@@H](C(=[N+]=[N-])C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C18H19F3N2O4/c1-11(15(24)27-17(2,3)4)13(12-8-6-5-7-9-12)14(23-22)16(25)26-10-18(19,20)21/h5-9,13H,1,10H2,2-4H3/t13-/m1/s1
InChIKeyJSMWXCQRMJTSBI-CYBMUJFWSA-N
XLogP3.44
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54212058
2,2,2-trifluoroethyl (3S)-2-diazo-4-methylidene-5-oxo-3-phenylhexanoate
CID 137316260
1-O-methyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
CID 137316262
1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate
CID 162404645
diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate
CID 162404646
5-O-ethyl 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53879848
3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54240638
3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54283395
Dipropan-2-yl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54331908
5-O-(2-fluoroethyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54359633
Diethyl 4-[2-(difluoromethyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54367032
5-O-ethyl 3-O-methyl (4S)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 56981278

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate (CID 137316261) is 1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate is C=C(C(=O)OC(C)(C)C)[C@@H](C(=[N+]=[N-])C(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate?
The InChIKey is JSMWXCQRMJTSBI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c1-11(15(24)27-17(2,3)4)13(12-8-6-5-7-9-12)14(23-22)16(25)26-10-18(19,20)21/h5-9,13H,1,10H2,2-4H3/t13-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate?
1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate has a molecular weight of 384.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2,2,2-trifluoroethyl) (3S)-4-diazo-2-methylidene-3-phenylpentanedioate is sourced from PubChem (CID 137316261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).