tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate

C20H28F2N2O2 — CID 178091913

IUPACtert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate
SMILESC=C(/C=C(\N=C(/C)C(C)CC)C(F)F)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F2N2O2/c1-8-13(2)15(4)23-16(18(21)22)12-14(3)17-10-9-11-24(17)19(25)26-20(5,6)7/h9-13,18H,3,8H2,1-2,4-7H3/b16-12-,23-15+
InChIKeyVDHOCLDLFQFBOJ-WFWDJGDQSA-N
MW366.45 g/mol
LogP5.94
Rot. Bonds6

About tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate

tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate (PubChem CID 178091913) has the molecular formula C20H28F2N2O2 and a molecular weight of 366.45 g/mol. Its IUPAC name is tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate
PubChem CID178091913
Molecular FormulaC20H28F2N2O2
Molecular Weight366.45 g/mol
Exact Mass366.21
IUPAC Nametert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate
SMILESC=C(/C=C(\N=C(/C)C(C)CC)C(F)F)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F2N2O2/c1-8-13(2)15(4)23-16(18(21)22)12-14(3)17-10-9-11-24(17)19(25)26-20(5,6)7/h9-13,18H,3,8H2,1-2,4-7H3/b16-12-,23-15+
InChIKeyVDHOCLDLFQFBOJ-WFWDJGDQSA-N
XLogP5.94
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(E)-1-[1-(butan-2-ylideneamino)ethylideneamino]but-1-enyl]pyrrole-1-carboxylate
CID 178092260
tert-butyl 2-benzoylpyrrole-1-carboxylate
CID 12679450
tert-butyl 2-naphthalen-1-ylpyrrole-1-carboxylate
CID 15851800
tert-butyl 2-(1-hydroxy-2-trimethylsilylethyl)pyrrole-1-carboxylate
CID 53242898
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
CID 10499010
tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate
CID 71740402
tert-butyl 2-thiophen-2-ylpyrrole-1-carboxylate
CID 15851801
tert-butyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]pyrrole-1-carboxylate
CID 101399268
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate
CID 102510563
tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate (CID 178091913) is tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate is C=C(/C=C(\N=C(/C)C(C)CC)C(F)F)c1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate?
The InChIKey is VDHOCLDLFQFBOJ-WFWDJGDQSA-N. The full InChI is InChI=1S/C20H28F2N2O2/c1-8-13(2)15(4)23-16(18(21)22)12-14(3)17-10-9-11-24(17)19(25)26-20(5,6)7/h9-13,18H,3,8H2,1-2,4-7H3/b16-12-,23-15+.
What are the key properties of tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate?
tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate has a molecular weight of 366.45 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3Z)-5,5-difluoro-4-(3-methylpentan-2-ylideneamino)penta-1,3-dien-2-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 178091913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).