1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate

C16H23F3N2O5 — CID 141332250

IUPAC1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate
SMILESC=CCC1N(C(=O)OC(C)(C)C)CCC1(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C16H23F3N2O5/c1-6-7-10-15(12(23)25-5,20-11(22)16(17,18)19)8-9-21(10)13(24)26-14(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,20,22)
InChIKeyJOVANZSLFWGIQI-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.16
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate (PubChem CID 141332250) has the molecular formula C16H23F3N2O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate
PubChem CID141332250
Molecular FormulaC16H23F3N2O5
Molecular Weight380.36 g/mol
Exact Mass380.16
IUPAC Name1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate
SMILESC=CCC1N(C(=O)OC(C)(C)C)CCC1(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C16H23F3N2O5/c1-6-7-10-15(12(23)25-5,20-11(22)16(17,18)19)8-9-21(10)13(24)26-14(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,20,22)
InChIKeyJOVANZSLFWGIQI-UHFFFAOYSA-N
XLogP2.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate 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

1-O-tert-butyl 4-O-methyl 4-[(2,2,2-trifluoroacetyl)amino]piperidine-1,4-dicarboxylate
CID 74890385
tert-butyl 3,3-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 123776384
tert-butyl (2S)-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 58820495
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
tert-butyl 3-propan-2-ylidene-2-prop-2-enylpyrrolidine-1-carboxylate
CID 71473269
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 4-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 18340820
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
1-O-tert-butyl 3-O-methyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 67479344
cis-tert-butyl (1R,2S)-2-(dimethoxyphosphorylmethyl)-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylate
CID 16748224

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate (CID 141332250) is 1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate is C=CCC1N(C(=O)OC(C)(C)C)CCC1(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate?
The InChIKey is JOVANZSLFWGIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O5/c1-6-7-10-15(12(23)25-5,20-11(22)16(17,18)19)8-9-21(10)13(24)26-14(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,20,22).
What are the key properties of 1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate has a molecular weight of 380.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 2-prop-2-enyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 141332250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).