methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate

C10H15NO3 — CID 167424874

IUPACmethyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate
SMILESCOC(=O)[C@H]1NC[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C10H15NO3/c1-13-10(12)9-8-5(4-11-9)6-2-3-7(8)14-6/h5-9,11H,2-4H2,1H3/t5-,6+,7-,8-,9+/m1/s1
InChIKeyQWOWNCNGWQXKHA-WUNNTHRKSA-N
MW197.23 g/mol
LogP-0.08
Rot. Bonds1

About methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate

methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate (PubChem CID 167424874) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate
PubChem CID167424874
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namemethyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate
SMILESCOC(=O)[C@H]1NC[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1
InChIInChI=1S/C10H15NO3/c1-13-10(12)9-8-5(4-11-9)6-2-3-7(8)14-6/h5-9,11H,2-4H2,1H3/t5-,6+,7-,8-,9+/m1/s1
InChIKeyQWOWNCNGWQXKHA-WUNNTHRKSA-N
XLogP-0.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate with MolForge

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
CID 11735546
(1S,3aR,4R,7S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
CID 56927459
(1R,3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
CID 60015720
(3aS,4R,7S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
CID 60015733
2-Tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 69637500
(3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
CID 90696006
(1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride
CID 166466589
Rel-methyl (1S,3aR,4S,7R,7aS)-octahydro-1H-4,7-epoxyisoindole-1-carboxylate hydrochloride
CID 170902495
2-O-tert-butyl 1-O-methyl (1R,3aS,4R,7S,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate
CID 171108476
2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate
CID 171108496
(1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid
CID 172683277
Methyl 4-(oxolan-2-yl)pyrrolidine-2-carboxylate
CID 117269978

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate?
The IUPAC name of methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate (CID 167424874) is methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate.
What is the SMILES notation for methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate?
The canonical SMILES for methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate is COC(=O)[C@H]1NC[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1.
What is the InChIKey of methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate?
The InChIKey is QWOWNCNGWQXKHA-WUNNTHRKSA-N. The full InChI is InChI=1S/C10H15NO3/c1-13-10(12)9-8-5(4-11-9)6-2-3-7(8)14-6/h5-9,11H,2-4H2,1H3/t5-,6+,7-,8-,9+/m1/s1.
What are the key properties of methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate?
methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate has a molecular weight of 197.23 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate is sourced from PubChem (CID 167424874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).