tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate

C18H27NO3 — CID 134960488

IUPACtert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)[C@@]2(CCCC)C=CC(=O)C[C@@H]12
InChIInChI=1S/C18H27NO3/c1-6-7-9-18-10-8-14(20)11-15(18)13(2)12-19(18)16(21)22-17(3,4)5/h8,10,15H,2,6-7,9,11-12H2,1,3-5H3/t15-,18-/m0/s1
InChIKeyUAGDIPIDRKAKGS-YJBOKZPZSA-N
MW305.42 g/mol
LogP3.87
Rot. Bonds3

About tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate

tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate (PubChem CID 134960488) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate
PubChem CID134960488
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)[C@@]2(CCCC)C=CC(=O)C[C@@H]12
InChIInChI=1S/C18H27NO3/c1-6-7-9-18-10-8-14(20)11-15(18)13(2)12-19(18)16(21)22-17(3,4)5/h8,10,15H,2,6-7,9,11-12H2,1,3-5H3/t15-,18-/m0/s1
InChIKeyUAGDIPIDRKAKGS-YJBOKZPZSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 178271419
CID 178271419
tert-butyl (3aS,6S,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952066
tert-butyl (3aR,6R,7S,7aS)-5,6,7-trimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952474
tert-butyl 3-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 140027683
tert-butyl (3S,4R)-3-[(E)-but-2-enoyl]-4-octylpyrrolidine-1-carboxylate
CID 166871854
tert-butyl (1R,7R,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate
CID 9994432
tert-butyl (1R,2S,7S,10R)-3-oxo-13-azatricyclo[8.2.1.02,7]tridec-4-ene-13-carboxylate
CID 10356949
tert-butyl (3aR,7aS)-7-oxo-3,3a,4,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 10911569
tert-butyl (1R,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate
CID 10989532
tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate
CID 11054980
(8aS)-8-[(1R,6S)-6-methyl-2-oxocyclohex-3-ene-1-carbonyl]-2,5,6,8a-tetrahydro-1H-indolizin-3-one
CID 44603890
tert-butyl (6R,13R,14S,17S)-14-methyl-9-oxo-16-azatetracyclo[8.7.0.02,6.013,17]heptadeca-1(10),2-diene-16-carboxylate
CID 72164860

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate (CID 134960488) is tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate is C=C1CN(C(=O)OC(C)(C)C)[C@@]2(CCCC)C=CC(=O)C[C@@H]12.
What is the InChIKey of tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate?
The InChIKey is UAGDIPIDRKAKGS-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H27NO3/c1-6-7-9-18-10-8-14(20)11-15(18)13(2)12-19(18)16(21)22-17(3,4)5/h8,10,15H,2,6-7,9,11-12H2,1,3-5H3/t15-,18-/m0/s1.
What are the key properties of tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate?
tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aS)-7a-butyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indole-1-carboxylate is sourced from PubChem (CID 134960488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).