tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate

C14H17NO2 — CID 89059424

IUPACtert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C14H17NO2/c1-14(2,3)17-13(16)15-11-8-9-6-4-5-7-10(9)12(11)15/h4-7,11-12H,8H2,1-3H3/t11-,12+,15?/m1/s1
InChIKeyBRKUDJZZOLFPEL-ZVORSSOTSA-N
MW231.30 g/mol
LogP2.90
Rot. Bonds

About tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate

tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate (PubChem CID 89059424) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate
PubChem CID89059424
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Nametert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C14H17NO2/c1-14(2,3)17-13(16)15-11-8-9-6-4-5-7-10(9)12(11)15/h4-7,11-12H,8H2,1-3H3/t11-,12+,15?/m1/s1
InChIKeyBRKUDJZZOLFPEL-ZVORSSOTSA-N
XLogP2.90
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate
CID 156508831
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CID 71188473
(3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67874138
tert-butyl 2-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate
CID 150525384
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
CID 67975730
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate
CID 159996731
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 90880997
tert-butyl (3S)-3-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate?
The IUPAC name of tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate (CID 89059424) is tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate.
What is the SMILES notation for tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate?
The canonical SMILES for tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate?
The InChIKey is BRKUDJZZOLFPEL-ZVORSSOTSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)17-13(16)15-11-8-9-6-4-5-7-10(9)12(11)15/h4-7,11-12H,8H2,1-3H3/t11-,12+,15?/m1/s1.
What are the key properties of tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate?
tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate has a molecular weight of 231.30 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate is sourced from PubChem (CID 89059424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).