ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride

C10H14ClNO4 — CID 66665430

IUPACethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1C2CC(C(=O)C2=O)C1N.Cl
InChIInChI=1S/C10H13NO4.ClH/c1-2-15-10(14)6-4-3-5(7(6)11)9(13)8(4)12;/h4-7H,2-3,11H2,1H3;1H
InChIKeyQGAWTSKKDAQIAL-UHFFFAOYSA-N
MW247.68 g/mol
LogP-0.30
Rot. Bonds2

About ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride

ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride (PubChem CID 66665430) has the molecular formula C10H14ClNO4 and a molecular weight of 247.68 g/mol. Its IUPAC name is ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
PubChem CID66665430
Molecular FormulaC10H14ClNO4
Molecular Weight247.68 g/mol
Exact Mass247.06
IUPAC Nameethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1C2CC(C(=O)C2=O)C1N.Cl
InChIInChI=1S/C10H13NO4.ClH/c1-2-15-10(14)6-4-3-5(7(6)11)9(13)8(4)12;/h4-7H,2-3,11H2,1H3;1H
InChIKeyQGAWTSKKDAQIAL-UHFFFAOYSA-N
XLogP-0.30
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 154706269
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
ethyl 3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 122519866
ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 131632299
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride (CID 66665430) is ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride is CCOC(=O)C1C2CC(C(=O)C2=O)C1N.Cl.
What is the InChIKey of ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
The InChIKey is QGAWTSKKDAQIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4.ClH/c1-2-15-10(14)6-4-3-5(7(6)11)9(13)8(4)12;/h4-7H,2-3,11H2,1H3;1H.
What are the key properties of ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride?
ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride has a molecular weight of 247.68 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5,6-dioxobicyclo[2.2.1]heptane-2-carboxylate;hydrochloride is sourced from PubChem (CID 66665430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).