tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene

C22H29NO3 — CID 87277749

IUPACtert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#CC1C[C@@H]2[C@@H](CCC[C@@H]2O)N1C(=O)OC(C)(C)C.Cc1cc2ccc1-2
InChIInChI=1S/C15H23NO3.C7H6/c1-5-10-9-11-12(7-6-8-13(11)17)16(10)14(18)19-15(2,3)4;1-5-4-6-2-3-7(5)6/h1,10-13,17H,6-9H2,2-4H3;2-4H,1H3/t10?,11-,12-,13+;/m1./s1
InChIKeyKAIKJLNRRYGJOS-BNCSGZLESA-N
MW355.48 g/mol
LogP4.13
Rot. Bonds

About tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene

tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 87277749) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Nametert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID87277749
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nametert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#CC1C[C@@H]2[C@@H](CCC[C@@H]2O)N1C(=O)OC(C)(C)C.Cc1cc2ccc1-2
InChIInChI=1S/C15H23NO3.C7H6/c1-5-10-9-11-12(7-6-8-13(11)17)16(10)14(18)19-15(2,3)4;1-5-4-6-2-3-7(5)6/h1,10-13,17H,6-9H2,2-4H3;2-4H,1H3/t10?,11-,12-,13+;/m1./s1
InChIKeyKAIKJLNRRYGJOS-BNCSGZLESA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene (CID 87277749) is tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene is C#CC1C[C@@H]2[C@@H](CCC[C@@H]2O)N1C(=O)OC(C)(C)C.Cc1cc2ccc1-2.
What is the InChIKey of tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is KAIKJLNRRYGJOS-BNCSGZLESA-N. The full InChI is InChI=1S/C15H23NO3.C7H6/c1-5-10-9-11-12(7-6-8-13(11)17)16(10)14(18)19-15(2,3)4;1-5-4-6-2-3-7(5)6/h1,10-13,17H,6-9H2,2-4H3;2-4H,1H3/t10?,11-,12-,13+;/m1./s1.
What are the key properties of tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 355.48 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,7aR)-2-ethynyl-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 87277749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).