tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate

C20H26BrF3N2O2 — CID 139425835

IUPACtert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate
SMILESC=c1/c(=C\C=C(/C)Br)c(C(F)(F)F)cn1C1CC(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26BrF3N2O2/c1-12(21)7-8-16-13(2)26(11-17(16)20(22,23)24)15-9-14(10-15)25(6)18(27)28-19(3,4)5/h7-8,11,14-15H,2,9-10H2,1,3-6H3/b12-7+,16-8+
InChIKeyNOLJCKYELFCLOW-LFBPKNJISA-N
MW463.34 g/mol
LogP4.57
Rot. Bonds3

About tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate

tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate (PubChem CID 139425835) has the molecular formula C20H26BrF3N2O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate
PubChem CID139425835
Molecular FormulaC20H26BrF3N2O2
Molecular Weight463.34 g/mol
Exact Mass462.11
IUPAC Nametert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate
SMILESC=c1/c(=C\C=C(/C)Br)c(C(F)(F)F)cn1C1CC(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H26BrF3N2O2/c1-12(21)7-8-16-13(2)26(11-17(16)20(22,23)24)15-9-14(10-15)25(6)18(27)28-19(3,4)5/h7-8,11,14-15H,2,9-10H2,1,3-6H3/b12-7+,16-8+
InChIKeyNOLJCKYELFCLOW-LFBPKNJISA-N
XLogP4.57
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate 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

tert-butyl N-[3-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate
CID 166067218
tert-butyl N-[3-(6-bromo-3-methylsulfonylpyrrolo[2,3-b]pyridin-1-yl)cyclobutyl]-N-methylcarbamate
CID 153321484
tert-butyl N-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-N-methylcarbamate
CID 174271276
tert-butyl N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylcarbamate
CID 91278962
tert-butyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 175940322
tert-butyl N-cyclopent-3-en-1-yl-N-methylcarbamate
CID 172587185
tert-butyl N-methyl-N-[3-(2-methylpropyl)cyclobutyl]carbamate
CID 118422917
tert-butyl N-methyl-N-(1-prop-2-enoylazetidin-3-yl)carbamate
CID 146121110
tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate
CID 97167013
tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate
CID 71861813
1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 139684261
tert-butyl N-[1-[2,6-bis(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate
CID 103595911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate (CID 139425835) is tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate is C=c1/c(=C\C=C(/C)Br)c(C(F)(F)F)cn1C1CC(N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate?
The InChIKey is NOLJCKYELFCLOW-LFBPKNJISA-N. The full InChI is InChI=1S/C20H26BrF3N2O2/c1-12(21)7-8-16-13(2)26(11-17(16)20(22,23)24)15-9-14(10-15)25(6)18(27)28-19(3,4)5/h7-8,11,14-15H,2,9-10H2,1,3-6H3/b12-7+,16-8+.
What are the key properties of tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate?
tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate has a molecular weight of 463.34 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3Z)-3-[(E)-3-bromobut-2-enylidene]-2-methylidene-4-(trifluoromethyl)pyrrol-1-yl]cyclobutyl]-N-methylcarbamate is sourced from PubChem (CID 139425835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).