tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate

C14H19F3N2O2 — CID 135034050

IUPACtert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate
SMILESC=CCn1cc(CNC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-5-6-19-9-10(7-11(19)14(15,16)17)8-18-12(20)21-13(2,3)4/h5,7,9H,1,6,8H2,2-4H3,(H,18,20)
InChIKeyMECJODHXVOWVIL-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate

tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate (PubChem CID 135034050) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate
PubChem CID135034050
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Nametert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate
SMILESC=CCn1cc(CNC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-5-6-19-9-10(7-11(19)14(15,16)17)8-18-12(20)21-13(2,3)4/h5,7,9H,1,6,8H2,2-4H3,(H,18,20)
InChIKeyMECJODHXVOWVIL-UHFFFAOYSA-N
XLogP3.72
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate (CID 135034050) is tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate is C=CCn1cc(CNC(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate?
The InChIKey is MECJODHXVOWVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-5-6-19-9-10(7-11(19)14(15,16)17)8-18-12(20)21-13(2,3)4/h5,7,9H,1,6,8H2,2-4H3,(H,18,20).
What are the key properties of tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate?
tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate has a molecular weight of 304.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-prop-2-enyl-5-(trifluoromethyl)pyrrol-3-yl]methyl]carbamate is sourced from PubChem (CID 135034050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).