methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate

C12H17NO4 — CID 11436380

IUPACmethyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
SMILESCOC(=O)N1C[C@H](OC(C)=O)[C@H]2CC=CC[C@@H]21
InChIInChI=1S/C12H17NO4/c1-8(14)17-11-7-13(12(15)16-2)10-6-4-3-5-9(10)11/h3-4,9-11H,5-7H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyLSAYGFXCHNFDKM-DCAQKATOSA-N
MW239.27 g/mol
LogP1.33
Rot. Bonds1

About methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate

methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate (PubChem CID 11436380) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
PubChem CID11436380
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate
SMILESCOC(=O)N1C[C@H](OC(C)=O)[C@H]2CC=CC[C@@H]21
InChIInChI=1S/C12H17NO4/c1-8(14)17-11-7-13(12(15)16-2)10-6-4-3-5-9(10)11/h3-4,9-11H,5-7H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyLSAYGFXCHNFDKM-DCAQKATOSA-N
XLogP1.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.33
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

methyl (2S,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516707
methyl (2S,3S,4R)-4-acetyloxy-2,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 11391500
methyl (2R,4R)-4-(2,2-dimethylpropanoyloxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 15516708
5-(Cyclohexa-2,4-dien-1-ylmethyl)-3-ethyl-1,3-oxazolidin-2-one
CID 144113094
[(1S,2S)-2-[acetyl(methyl)amino]-1-cyclohexa-2,4-dien-1-ylpropyl] acetate
CID 163300811
tert-butyl 3-methoxy-4-[(E)-5-methylhex-3-enyl]pyrrolidine-1-carboxylate
CID 172348141
tert-butyl (2S,3aS,4R,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
CID 11580372
tert-butyl (1R,4R,5R)-5-[(1R)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11601972
tert-butyl (2S,3aS,4S,7aS)-4-acetyloxy-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
CID 12161197
methyl (2S,4R)-4-acetyloxy-2-prop-2-enylpyrrolidine-1-carboxylate
CID 72206035
Methyl 3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964033
tert-butyl (1R,4R,5R)-5-[(1S)-1-acetyloxybut-3-enyl]-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 101391157

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate?
The IUPAC name of methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate (CID 11436380) is methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate.
What is the SMILES notation for methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate?
The canonical SMILES for methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate is COC(=O)N1C[C@H](OC(C)=O)[C@H]2CC=CC[C@@H]21.
What is the InChIKey of methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate?
The InChIKey is LSAYGFXCHNFDKM-DCAQKATOSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(14)17-11-7-13(12(15)16-2)10-6-4-3-5-9(10)11/h3-4,9-11H,5-7H2,1-2H3/t9-,10-,11-/m0/s1.
What are the key properties of methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate?
methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aS,7aS)-3-acetyloxy-2,3,3a,4,7,7a-hexahydroindole-1-carboxylate is sourced from PubChem (CID 11436380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).