1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate

C15H23NO4 — CID 101444906

IUPAC1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC2=C(CCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h12H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyGMELTQHPAOUVQU-LBPRGKRZSA-N
MW281.35 g/mol
LogP3.00
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate (PubChem CID 101444906) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate
PubChem CID101444906
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC2=C(CCCC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h12H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyGMELTQHPAOUVQU-LBPRGKRZSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate (CID 101444906) is 1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate is COC(=O)[C@@H]1CC2=C(CCCC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate?
The InChIKey is GMELTQHPAOUVQU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h12H,5-9H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-2,3,4,5,6,7-hexahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 101444906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).