tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

C19H24N2O2 — CID 158048791

IUPACtert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C1=Nc2ccccc2C1
InChIInChI=1S/C19H24N2O2/c1-18(2,3)23-17(22)21-12-19(8-9-19)11-16(21)15-10-13-6-4-5-7-14(13)20-15/h4-7,16H,8-12H2,1-3H3/t16-/m0/s1
InChIKeyLDLAJYZVMMLKQD-INIZCTEOSA-N
MW312.41 g/mol
LogP4.10
Rot. Bonds1

About tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 158048791) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID158048791
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Nametert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C1=Nc2ccccc2C1
InChIInChI=1S/C19H24N2O2/c1-18(2,3)23-17(22)21-12-19(8-9-19)11-16(21)15-10-13-6-4-5-7-14(13)20-15/h4-7,16H,8-12H2,1-3H3/t16-/m0/s1
InChIKeyLDLAJYZVMMLKQD-INIZCTEOSA-N
XLogP4.10
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 134955311
tert-butyl 2'-(trifluoromethyl)spiro[2H-pyrrole-3,3'-indole]-1-carboxylate
CID 135026078
Oxazolo[3,4-a]pyridin-3-one, 1,5,6,7-tetrahydro-1,1-dimethyl-7,3'-spiro(7-trifluoromethyl-2-methyl-3H-indole)-
CID 622095
tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate
CID 58433070
Tert-butyl 5-fluorospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 67375460
ethyl 9b-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 102406839
Tert-butyl 2-methylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 132327585
tert-butyl (2'S)-4'-ethenyl-2'-(4-methylphenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 134955312
CID 135026077
CID 135026077
Tert-butyl 2-butyl-2,3-dihydroindole-1-carboxylate
CID 135055293
tert-butyl (3R,3'R)-3'-ethenylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 135067536
tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 138982665

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate (CID 158048791) is tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C1=Nc2ccccc2C1.
What is the InChIKey of tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is LDLAJYZVMMLKQD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-18(2,3)23-17(22)21-12-19(8-9-19)11-16(21)15-10-13-6-4-5-7-14(13)20-15/h4-7,16H,8-12H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-(3H-indol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 158048791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).