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

C10H15NO3 — CID 44814637

IUPACmethyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CC[C@H]2C(=O)CCC[C@H]21
InChIInChI=1S/C10H15NO3/c1-14-10(13)11-6-5-7-8(11)3-2-4-9(7)12/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyNZYYBAHLELETLF-HTQZYQBOSA-N
MW197.23 g/mol
LogP1.20
Rot. Bonds

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

methyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 44814637) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID44814637
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCOC(=O)N1CC[C@H]2C(=O)CCC[C@H]21
InChIInChI=1S/C10H15NO3/c1-14-10(13)11-6-5-7-8(11)3-2-4-9(7)12/h7-8H,2-6H2,1H3/t7-,8-/m1/s1
InChIKeyNZYYBAHLELETLF-HTQZYQBOSA-N
XLogP1.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of methyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 44814637) is methyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is COC(=O)N1CC[C@H]2C(=O)CCC[C@H]21.
What is the InChIKey of methyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is NZYYBAHLELETLF-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H15NO3/c1-14-10(13)11-6-5-7-8(11)3-2-4-9(7)12/h7-8H,2-6H2,1H3/t7-,8-/m1/s1.
What are the key properties of methyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
methyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 44814637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).