dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium

C20H31N2O6+ — CID 70050915

IUPACdicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC([N+](C)(C2CC2)C2CC2)C2C(C(=O)O)C21
InChIInChI=1S/C20H30N2O6/c1-19(2,3)28-18(27)21-20(17(25)26)9-12(13-14(15(13)20)16(23)24)22(4,10-5-6-10)11-7-8-11/h10-15H,5-9H2,1-4H3,(H2-,21,23,24,25,26,27)/p+1
InChIKeyYIPIFSVMCIWQLO-UHFFFAOYSA-O
MW395.48 g/mol
LogP1.83
Rot. Bonds6

About dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium

dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium (PubChem CID 70050915) has the molecular formula C20H31N2O6+ and a molecular weight of 395.48 g/mol. Its IUPAC name is dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium.

Molecular Properties

Compound Namedicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium
PubChem CID70050915
Molecular FormulaC20H31N2O6+
Molecular Weight395.48 g/mol
Exact Mass395.22
IUPAC Namedicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC([N+](C)(C2CC2)C2CC2)C2C(C(=O)O)C21
InChIInChI=1S/C20H30N2O6/c1-19(2,3)28-18(27)21-20(17(25)26)9-12(13-14(15(13)20)16(23)24)22(4,10-5-6-10)11-7-8-11/h10-15H,5-9H2,1-4H3,(H2-,21,23,24,25,26,27)/p+1
InChIKeyYIPIFSVMCIWQLO-UHFFFAOYSA-O
XLogP1.83
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 22133225
1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylic acid
CID 23182235
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
(1R,2S,4R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 69258597
(1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 89203492
(1R)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 138111325
trans-(1R,2S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 20767946
(1R,2S,4R,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 71029046
(1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 67237769
(1R,2S,4S,5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 121347322
(5R,6R)-4-[[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 121347325
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443

Frequently Asked Questions

What is the IUPAC name of dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium?
The IUPAC name of dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium (CID 70050915) is dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium.
What is the SMILES notation for dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium?
The canonical SMILES for dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium is CC(C)(C)OC(=O)NC1(C(=O)O)CC([N+](C)(C2CC2)C2CC2)C2C(C(=O)O)C21.
What is the InChIKey of dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium?
The InChIKey is YIPIFSVMCIWQLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N2O6/c1-19(2,3)28-18(27)21-20(17(25)26)9-12(13-14(15(13)20)16(23)24)22(4,10-5-6-10)11-7-8-11/h10-15H,5-9H2,1-4H3,(H2-,21,23,24,25,26,27)/p+1.
What are the key properties of dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium?
dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium has a molecular weight of 395.48 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium is sourced from PubChem (CID 70050915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).