methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

C21H34N2O6 — CID 25209687

IUPACmethyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC=CCO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OC)C2(C)C
InChIInChI=1S/C21H34N2O6/c1-9-10-28-12(2)15(22-19(26)29-20(3,4)5)17(24)23-11-13-14(21(13,6)7)16(23)18(25)27-8/h9,12-16H,1,10-11H2,2-8H3,(H,22,26)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyVTWZEEURJOSNQU-QXKUPLGCSA-N
MW410.51 g/mol
LogP2.13
Rot. Bonds7

About methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 25209687) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID25209687
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Namemethyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESC=CCO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OC)C2(C)C
InChIInChI=1S/C21H34N2O6/c1-9-10-28-12(2)15(22-19(26)29-20(3,4)5)17(24)23-11-13-14(21(13,6)7)16(23)18(25)27-8/h9,12-16H,1,10-11H2,2-8H3,(H,22,26)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyVTWZEEURJOSNQU-QXKUPLGCSA-N
XLogP2.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-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,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 25209687) is methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is C=CCO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OC)C2(C)C.
What is the InChIKey of methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is VTWZEEURJOSNQU-QXKUPLGCSA-N. The full InChI is InChI=1S/C21H34N2O6/c1-9-10-28-12(2)15(22-19(26)29-20(3,4)5)17(24)23-11-13-14(21(13,6)7)16(23)18(25)27-8/h9,12-16H,1,10-11H2,2-8H3,(H,22,26)/t12-,13-,14-,15-,16-/m0/s1.
What are the key properties of methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 25209687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).