2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

C14H23NO3 — CID 67232929

IUPAC2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CC[C@@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C14H23NO3/c1-14(2,3)9-18-13(17)15-8-7-10-11(15)5-4-6-12(10)16/h10-11H,4-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyMVLDBVFYYSVVBN-QWRGUYRKSA-N
MW253.34 g/mol
LogP2.61
Rot. Bonds1

About 2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 67232929) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID67232929
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CC[C@@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C14H23NO3/c1-14(2,3)9-18-13(17)15-8-7-10-11(15)5-4-6-12(10)16/h10-11H,4-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyMVLDBVFYYSVVBN-QWRGUYRKSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 67232929) is 2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is CC(C)(C)COC(=O)N1CC[C@@H]2C(=O)CCC[C@@H]21.
What is the InChIKey of 2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is MVLDBVFYYSVVBN-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)9-18-13(17)15-8-7-10-11(15)5-4-6-12(10)16/h10-11H,4-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of 2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 67232929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).