tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate

C16H21FN2O2 — CID 154734196

IUPACtert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2c3cc(F)ccc3C(N)[C@@H]2C1
InChIInChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-7-12-11-6-9(17)4-5-10(11)14(18)13(12)8-19/h4-6,12-14H,7-8,18H2,1-3H3/t12-,13+,14?/m0/s1
InChIKeyXVLIDPNJKGWTNC-WLDKUNSKSA-N
MW292.35 g/mol
LogP2.79
Rot. Bonds

About tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate

tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate (PubChem CID 154734196) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
PubChem CID154734196
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nametert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2c3cc(F)ccc3C(N)[C@@H]2C1
InChIInChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-7-12-11-6-9(17)4-5-10(11)14(18)13(12)8-19/h4-6,12-14H,7-8,18H2,1-3H3/t12-,13+,14?/m0/s1
InChIKeyXVLIDPNJKGWTNC-WLDKUNSKSA-N
XLogP2.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,4R,8bR)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
CID 71305255
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl (3S,4R)-3-amino-4-(3-chloro-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 170904436
tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062
tert-butyl (3R,4R)-3-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990671
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
tert-butyl (3R,4S)-3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate
CID 95566650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate (CID 154734196) is tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2c3cc(F)ccc3C(N)[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate?
The InChIKey is XVLIDPNJKGWTNC-WLDKUNSKSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-7-12-11-6-9(17)4-5-10(11)14(18)13(12)8-19/h4-6,12-14H,7-8,18H2,1-3H3/t12-,13+,14?/m0/s1.
What are the key properties of tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate?
tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,8bR)-4-amino-7-fluoro-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate is sourced from PubChem (CID 154734196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).