methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate

C17H24N2O4 — CID 102259193

IUPACmethyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@@H]1N(C(=O)[C@@H]1[C@H]3C[C@@H]1N(C(=O)C(C)C)C3)C2
InChIInChI=1S/C17H24N2O4/c1-8(2)15(20)18-6-9-4-11(18)13(9)16(21)19-7-10-5-12(19)14(10)17(22)23-3/h8-14H,4-7H2,1-3H3/t9-,10-,11-,12-,13+,14+/m0/s1
InChIKeyCUZVWGMGQCLTKR-SNIKSBKOSA-N
MW320.39 g/mol
LogP0.51
Rot. Bonds3

About methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate

methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate (PubChem CID 102259193) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate
PubChem CID102259193
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@@H]1N(C(=O)[C@@H]1[C@H]3C[C@@H]1N(C(=O)C(C)C)C3)C2
InChIInChI=1S/C17H24N2O4/c1-8(2)15(20)18-6-9-4-11(18)13(9)16(21)19-7-10-5-12(19)14(10)17(22)23-3/h8-14H,4-7H2,1-3H3/t9-,10-,11-,12-,13+,14+/m0/s1
InChIKeyCUZVWGMGQCLTKR-SNIKSBKOSA-N
XLogP0.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate with MolForge

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Related Compounds

2-O-tert-butyl 5-O-methyl (1R,4S,5R)-2-azabicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 130883440
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one
CID 131015209
(1S,4R,5R)-2-[(1S,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 170904715
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482194
2-(methylcarbamoyl)-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 130840927
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
2-methyl-1-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]propan-1-one
CID 177012883
2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate
CID 101100230
1-O-tert-butyl 2-O-methyl 4-(2-methylpropanoyl)piperazine-1,2-dicarboxylate
CID 170758128
4-O-[(3R,5S)-5-ethoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482376

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate?
The IUPAC name of methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate (CID 102259193) is methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate.
What is the SMILES notation for methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate?
The canonical SMILES for methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate is COC(=O)[C@@H]1[C@H]2C[C@@H]1N(C(=O)[C@@H]1[C@H]3C[C@@H]1N(C(=O)C(C)C)C3)C2.
What is the InChIKey of methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate?
The InChIKey is CUZVWGMGQCLTKR-SNIKSBKOSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-8(2)15(20)18-6-9-4-11(18)13(9)16(21)19-7-10-5-12(19)14(10)17(22)23-3/h8-14H,4-7H2,1-3H3/t9-,10-,11-,12-,13+,14+/m0/s1.
What are the key properties of methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate?
methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate is sourced from PubChem (CID 102259193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).