[(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium

C17H32NO4+ — CID 72723794

IUPAC[(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium
SMILESCC(C)(C)OC(=O)[C@@H]1C(C[N+](C)(C)C)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32NO4/c1-16(2,3)21-14(19)12-11(10-18(7,8)9)13(12)15(20)22-17(4,5)6/h11-13H,10H2,1-9H3/q+1/t12-,13-/m1/s1
InChIKeyAGEHADGTMAACTC-CHWSQXEVSA-N
MW314.45 g/mol
LogP2.24
Rot. Bonds4

About [(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium

[(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium (PubChem CID 72723794) has the molecular formula C17H32NO4+ and a molecular weight of 314.45 g/mol. Its IUPAC name is [(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium
PubChem CID72723794
Molecular FormulaC17H32NO4+
Molecular Weight314.45 g/mol
Exact Mass314.23
IUPAC Name[(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium
SMILESCC(C)(C)OC(=O)[C@@H]1C(C[N+](C)(C)C)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32NO4/c1-16(2,3)21-14(19)12-11(10-18(7,8)9)13(12)15(20)22-17(4,5)6/h11-13H,10H2,1-9H3/q+1/t12-,13-/m1/s1
InChIKeyAGEHADGTMAACTC-CHWSQXEVSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
CID 155973289
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
6-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2,3,5-tricarboxylic acid
CID 90106539
tert-butyl 2,3-dihydroazete-3-carboxylate
CID 168984140
tert-butyl 2,4,5-trimethyloxolane-3-carboxylate
CID 65155560
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
tritert-butyl (1S,2S,3S,4S,6S,7S)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 139050060
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium?
The IUPAC name of [(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium (CID 72723794) is [(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium.
What is the SMILES notation for [(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium?
The canonical SMILES for [(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium is CC(C)(C)OC(=O)[C@@H]1C(C[N+](C)(C)C)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium?
The InChIKey is AGEHADGTMAACTC-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H32NO4/c1-16(2,3)21-14(19)12-11(10-18(7,8)9)13(12)15(20)22-17(4,5)6/h11-13H,10H2,1-9H3/q+1/t12-,13-/m1/s1.
What are the key properties of [(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium?
[(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium has a molecular weight of 314.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium is sourced from PubChem (CID 72723794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).