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

C10H17NO2 — CID 89197432

IUPACmethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C10H17NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m1/s1
InChIKeyOITFEJDUSSGRIH-IWSPIJDZSA-N
MW183.25 g/mol
LogP1.08
Rot. Bonds1

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

methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (PubChem CID 89197432) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
PubChem CID89197432
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C10H17NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m1/s1
InChIKeyOITFEJDUSSGRIH-IWSPIJDZSA-N
XLogP1.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161432755
methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 43811016
cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 130440929
(3,5-dimethylcyclohexyl) 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 64729433
1-ethoxypropan-2-yl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 103489100
2-cyclopropylethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 106202553
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 18604834
(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 57059151
(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124506458
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
CID 124677412
methyl (2S,4S)-4-cyclopentylpyrrolidine-2-carboxylate
CID 163224942
methyl 5-cyclopentylmorpholine-3-carboxylate
CID 105466772

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The IUPAC name of methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (CID 89197432) is methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.
What is the SMILES notation for methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The canonical SMILES for methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is COC(=O)[C@H]1C[C@H]2CCCC[C@H]2N1.
What is the InChIKey of methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The InChIKey is OITFEJDUSSGRIH-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H17NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m1/s1.
What are the key properties of methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 89197432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).