2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C13H18N2O8 — CID 22133225

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC([N+](=O)[O-])C2C(C(=O)O)C21
InChIInChI=1S/C13H18N2O8/c1-12(2,3)23-11(20)14-13(10(18)19)4-5(15(21)22)6-7(8(6)13)9(16)17/h5-8H,4H2,1-3H3,(H,14,20)(H,16,17)(H,18,19)
InChIKeyPELCQTKDLXSNCC-UHFFFAOYSA-N
MW330.29 g/mol
LogP0.33
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 22133225) has the molecular formula C13H18N2O8 and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID22133225
Molecular FormulaC13H18N2O8
Molecular Weight330.29 g/mol
Exact Mass330.11
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC([N+](=O)[O-])C2C(C(=O)O)C21
InChIInChI=1S/C13H18N2O8/c1-12(2,3)23-11(20)14-13(10(18)19)4-5(15(21)22)6-7(8(6)13)9(16)17/h5-8H,4H2,1-3H3,(H,14,20)(H,16,17)(H,18,19)
InChIKeyPELCQTKDLXSNCC-UHFFFAOYSA-N
XLogP0.33
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dicyclopropyl-[4,6-dicarboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[3.1.0]hexanyl]-methylazanium
CID 70050915
(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
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
(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
(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
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 22133225) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CC([N+](=O)[O-])C2C(C(=O)O)C21.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is PELCQTKDLXSNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O8/c1-12(2,3)23-11(20)14-13(10(18)19)4-5(15(21)22)6-7(8(6)13)9(16)17/h5-8H,4H2,1-3H3,(H,14,20)(H,16,17)(H,18,19).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 330.29 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 22133225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).