amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate

C10H16N2O3 — CID 41097782

IUPACamino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate
SMILESNOC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(N)=O
InChIInChI=1S/C10H16N2O3/c11-9(13)7-5-1-3-6(4-2-5)8(7)10(14)15-12/h5-8H,1-4,12H2,(H2,11,13)/t5?,6?,7-,8-/m1/s1
InChIKeyKPWQPUDDKXATES-DWYQZRHDSA-N
MW212.25 g/mol
LogP-0.06
Rot. Bonds2

About amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate

amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate (PubChem CID 41097782) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameamino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate
PubChem CID41097782
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameamino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate
SMILESNOC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(N)=O
InChIInChI=1S/C10H16N2O3/c11-9(13)7-5-1-3-6(4-2-5)8(7)10(14)15-12/h5-8H,1-4,12H2,(H2,11,13)/t5?,6?,7-,8-/m1/s1
InChIKeyKPWQPUDDKXATES-DWYQZRHDSA-N
XLogP-0.06
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 98112397
methyl 3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331163
methyl (1R,2R,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331165
(1R,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 10910202
(1R,2S,3R,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 162394068
amino 3-acetylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 71290325
amino 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168799
methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 67974121
bicyclo[3.2.0]heptane-3-carboxamide
CID 53431016
methyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 91825878
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89472520

Frequently Asked Questions

What is the IUPAC name of amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate (CID 41097782) is amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate is NOC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(N)=O.
What is the InChIKey of amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is KPWQPUDDKXATES-DWYQZRHDSA-N. The full InChI is InChI=1S/C10H16N2O3/c11-9(13)7-5-1-3-6(4-2-5)8(7)10(14)15-12/h5-8H,1-4,12H2,(H2,11,13)/t5?,6?,7-,8-/m1/s1.
What are the key properties of amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate?
amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 212.25 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino (2R,3R)-3-carbamoylbicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 41097782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).