tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate

C16H18FNO3 — CID 130003191

IUPACtert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(=O)c3cccc(F)c3C2C1
InChIInChI=1S/C16H18FNO3/c1-16(2,3)21-15(20)18-7-10-11(8-18)14(19)9-5-4-6-12(17)13(9)10/h4-6,10-11H,7-8H2,1-3H3
InChIKeyRFJVEISIPKFDLY-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.97
Rot. Bonds

About tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate

tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate (PubChem CID 130003191) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
PubChem CID130003191
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Nametert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(=O)c3cccc(F)c3C2C1
InChIInChI=1S/C16H18FNO3/c1-16(2,3)21-15(20)18-7-10-11(8-18)14(19)9-5-4-6-12(17)13(9)10/h4-6,10-11H,7-8H2,1-3H3
InChIKeyRFJVEISIPKFDLY-UHFFFAOYSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl (4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71188544
tert-butyl (3aR,6aS)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174181528
tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056606
tert-butyl 4-[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111815337
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl (3S,4R)-3-amino-4-(3-chloro-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 170904436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate (CID 130003191) is tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2C(=O)c3cccc(F)c3C2C1.
What is the InChIKey of tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate?
The InChIKey is RFJVEISIPKFDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-16(2,3)21-15(20)18-7-10-11(8-18)14(19)9-5-4-6-12(17)13(9)10/h4-6,10-11H,7-8H2,1-3H3.
What are the key properties of tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate?
tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate has a molecular weight of 291.32 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate is sourced from PubChem (CID 130003191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).