diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate

C19H29NO7 — CID 155382203

IUPACdiethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1C2CC2CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H29NO7/c1-6-25-16(22)13(17(23)26-7-2)9-14(21)15-12-8-11(12)10-20(15)18(24)27-19(3,4)5/h11-13,15H,6-10H2,1-5H3
InChIKeyHANRSEAREAFVDM-UHFFFAOYSA-N
MW383.44 g/mol
LogP1.94
Rot. Bonds7

About diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate

diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate (PubChem CID 155382203) has the molecular formula C19H29NO7 and a molecular weight of 383.44 g/mol. Its IUPAC name is diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate
PubChem CID155382203
Molecular FormulaC19H29NO7
Molecular Weight383.44 g/mol
Exact Mass383.19
IUPAC Namediethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1C2CC2CN1C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C19H29NO7/c1-6-25-16(22)13(17(23)26-7-2)9-14(21)15-12-8-11(12)10-20(15)18(24)27-19(3,4)5/h11-13,15H,6-10H2,1-5H3
InChIKeyHANRSEAREAFVDM-UHFFFAOYSA-N
XLogP1.94
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate (CID 155382203) is diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)C1C2CC2CN1C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate?
The InChIKey is HANRSEAREAFVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO7/c1-6-25-16(22)13(17(23)26-7-2)9-14(21)15-12-8-11(12)10-20(15)18(24)27-19(3,4)5/h11-13,15H,6-10H2,1-5H3.
What are the key properties of diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate?
diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate has a molecular weight of 383.44 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate is sourced from PubChem (CID 155382203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).