methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C16H25N3O3 — CID 124823134

IUPACmethyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1noc(C(C)C)n1
InChIInChI=1S/C16H25N3O3/c1-10(2)15-17-14(18-22-15)9-19-12-7-5-4-6-11(12)8-13(19)16(20)21-3/h10-13H,4-9H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyKARVVZLJLHSVGO-UPJWGTAASA-N
MW307.39 g/mol
LogP2.50
Rot. Bonds4

About methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124823134) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124823134
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Namemethyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1noc(C(C)C)n1
InChIInChI=1S/C16H25N3O3/c1-10(2)15-17-14(18-22-15)9-19-12-7-5-4-6-11(12)8-13(19)16(20)21-3/h10-13H,4-9H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyKARVVZLJLHSVGO-UPJWGTAASA-N
XLogP2.50
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470317
methyl (2S,3aR,7aR)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124732329
methyl 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]morpholine-3-carboxylate
CID 113247736
methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98760739
methyl (2S,3aR,7aR)-1-(2-pyridin-4-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793095
methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124740023
methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124838827
methyl (2S,3aR,7aS)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 94446641
methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124726790
3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122028438
methyl (2R)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-2-carboxylate
CID 79832899
methyl (2S,3aS,7aR)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124815127

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124823134) is methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1noc(C(C)C)n1.
What is the InChIKey of methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is KARVVZLJLHSVGO-UPJWGTAASA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10(2)15-17-14(18-22-15)9-19-12-7-5-4-6-11(12)8-13(19)16(20)21-3/h10-13H,4-9H2,1-3H3/t11-,12-,13+/m1/s1.
What are the key properties of methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,7aR)-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124823134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).