methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C20H33NO6 — CID 58311226

IUPACmethyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCCO)CC(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C20H33NO6/c1-19(2,3)27-14(23)10-12(8-7-9-22)17(24)21-11-13-15(20(13,4)5)16(21)18(25)26-6/h12-13,15-16,22H,7-11H2,1-6H3/t12-,13?,15+,16+/m1/s1
InChIKeyFDAAQHLJTVIHCC-GEGQUWTFSA-N
MW383.49 g/mol
LogP1.76
Rot. Bonds7

About methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58311226) has the molecular formula C20H33NO6 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58311226
Molecular FormulaC20H33NO6
Molecular Weight383.49 g/mol
Exact Mass383.23
IUPAC Namemethyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCCO)CC(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C20H33NO6/c1-19(2,3)27-14(23)10-12(8-7-9-22)17(24)21-11-13-15(20(13,4)5)16(21)18(25)26-6/h12-13,15-16,22H,7-11H2,1-6H3/t12-,13?,15+,16+/m1/s1
InChIKeyFDAAQHLJTVIHCC-GEGQUWTFSA-N
XLogP1.76
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58311226) is methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCCO)CC(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is FDAAQHLJTVIHCC-GEGQUWTFSA-N. The full InChI is InChI=1S/C20H33NO6/c1-19(2,3)27-14(23)10-12(8-7-9-22)17(24)21-11-13-15(20(13,4)5)16(21)18(25)26-6/h12-13,15-16,22H,7-11H2,1-6H3/t12-,13?,15+,16+/m1/s1.
What are the key properties of methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58311226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).