ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate

C18H29NO4 — CID 138969737

IUPACditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]2CC=CC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-17(2,3)22-15(20)14-11-12-9-7-8-10-13(12)19(14)16(21)23-18(4,5)6/h7-8,12-14H,9-11H2,1-6H3/t12-,13+,14+/m1/s1
InChIKeyRABNKNKYXHEDIP-RDBSUJKOSA-N
MW323.43 g/mol
LogP3.67
Rot. Bonds1

About ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate

ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate (PubChem CID 138969737) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate
PubChem CID138969737
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nameditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]2CC=CC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-17(2,3)22-15(20)14-11-12-9-7-8-10-13(12)19(14)16(21)23-18(4,5)6/h7-8,12-14H,9-11H2,1-6H3/t12-,13+,14+/m1/s1
InChIKeyRABNKNKYXHEDIP-RDBSUJKOSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate (CID 138969737) is ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H]2CC=CC[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate?
The InChIKey is RABNKNKYXHEDIP-RDBSUJKOSA-N. The full InChI is InChI=1S/C18H29NO4/c1-17(2,3)22-15(20)14-11-12-9-7-8-10-13(12)19(14)16(21)23-18(4,5)6/h7-8,12-14H,9-11H2,1-6H3/t12-,13+,14+/m1/s1.
What are the key properties of ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate?
ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,3aR,7aS)-2,3,3a,4,7,7a-hexahydroindole-1,2-dicarboxylate is sourced from PubChem (CID 138969737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).