methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C23H30N2O7 — CID 158093219

IUPACmethyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)(C)C)C2(C)C
InChIInChI=1S/C23H30N2O7/c1-22(2,3)15(11-17(26)32-14-9-7-13(8-10-14)25(29)30)20(27)24-12-16-18(23(16,4)5)19(24)21(28)31-6/h7-10,15-16,18-19H,11-12H2,1-6H3/t15-,16+,18+,19+/m1/s1
InChIKeyGFHOWHMDHUMFEC-NEPXVJNWSA-N
MW446.50 g/mol
LogP3.21
Rot. Bonds6

About methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 158093219) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID158093219
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Namemethyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)(C)C)C2(C)C
InChIInChI=1S/C23H30N2O7/c1-22(2,3)15(11-17(26)32-14-9-7-13(8-10-14)25(29)30)20(27)24-12-16-18(23(16,4)5)19(24)21(28)31-6/h7-10,15-16,18-19H,11-12H2,1-6H3/t15-,16+,18+,19+/m1/s1
InChIKeyGFHOWHMDHUMFEC-NEPXVJNWSA-N
XLogP3.21
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 158093219) is methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)(C)C)C2(C)C.
What is the InChIKey of methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is GFHOWHMDHUMFEC-NEPXVJNWSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-22(2,3)15(11-17(26)32-14-9-7-13(8-10-14)25(29)30)20(27)24-12-16-18(23(16,4)5)19(24)21(28)31-6/h7-10,15-16,18-19H,11-12H2,1-6H3/t15-,16+,18+,19+/m1/s1.
What are the key properties of methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 158093219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).