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

C15H23NO4 — CID 11173566

IUPAC1-O-tert-butyl 2-O-methyl (2S,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC=CC[C@@H]2N1C(=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/h5-6,10-12H,7-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyOZGDZHRWGJXMIT-SRVKXCTJSA-N
MW281.35 g/mol
LogP2.50
Rot. Bonds1

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

1-O-tert-butyl 2-O-methyl (2S,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate (PubChem CID 11173566) 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,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate
PubChem CID11173566
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CC=CC[C@@H]2N1C(=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/h5-6,10-12H,7-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyOZGDZHRWGJXMIT-SRVKXCTJSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 21307302
O1-Tert-butyl O2-methyl (2S,5R)-5-vinylpyrrolidine-1,2-dicarboxylate
CID 11219034
1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11231000
ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11461094
7-O-tert-butyl 1-O-methyl 7-azabicyclo[2.2.1]hept-2-ene-1,7-dicarboxylate
CID 58415654
4-Allyl-4-fluoro-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69470516
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91351621
2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 166560957
2-O-tert-butyl 1-O-methyl (1S,3aS,4S,7R,7aR)-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1,2-dicarboxylate
CID 167424913
(2S,5R/S)-5-Allyl-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid tert-butyl ester
CID 57558972
1-tert-Butyl 2-ethyl (2S)-5-(prop-2-en-1-yl)pyrrolidine-1,2-dicarboxylate
CID 68224302
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 10891284

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate (CID 11173566) is 1-O-tert-butyl 2-O-methyl (2S,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H]2CC=CC[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate?
The InChIKey is OZGDZHRWGJXMIT-SRVKXCTJSA-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/h5-6,10-12H,7-9H2,1-4H3/t10-,11-,12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.50, 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,3aS,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 11173566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).