tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate

C17H20N2O2 — CID 159535411

IUPACtert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
SMILES[C-]#[N+]c1cccc2c1CC1CCN(C(=O)OC(C)(C)C)C21
InChIInChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-9-8-11-10-13-12(15(11)19)6-5-7-14(13)18-4/h5-7,11,15H,8-10H2,1-3H3
InChIKeyCUYFOHXXBOGNAD-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.09
Rot. Bonds

About tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate

tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate (PubChem CID 159535411) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
PubChem CID159535411
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nametert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
SMILES[C-]#[N+]c1cccc2c1CC1CCN(C(=O)OC(C)(C)C)C21
InChIInChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-9-8-11-10-13-12(15(11)19)6-5-7-14(13)18-4/h5-7,11,15H,8-10H2,1-3H3
InChIKeyCUYFOHXXBOGNAD-UHFFFAOYSA-N
XLogP4.09
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
CID 138703234
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
tert-butyl (1R,5R)-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131166758
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124670975
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016
(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51695333
potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 4715370
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 91200742
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 125453489
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate (CID 159535411) is tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate is [C-]#[N+]c1cccc2c1CC1CCN(C(=O)OC(C)(C)C)C21.
What is the InChIKey of tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate?
The InChIKey is CUYFOHXXBOGNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-9-8-11-10-13-12(15(11)19)6-5-7-14(13)18-4/h5-7,11,15H,8-10H2,1-3H3.
What are the key properties of tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate?
tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 159535411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).