(1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate

C8H13NO2 — CID 39871103

IUPAC(1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate
SMILES[NH3+][C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)[O-]
InChIInChI=1S/C8H13NO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h4-7H,1-3,9H2,(H,10,11)/t4-,5+,6-,7-/m1/s1
InChIKeyJSYLGUSANAWARQ-XZBKPIIZSA-N
MW155.20 g/mol
LogP-1.61
Rot. Bonds1

About (1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate

(1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 39871103) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID39871103
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate
SMILES[NH3+][C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)[O-]
InChIInChI=1S/C8H13NO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h4-7H,1-3,9H2,(H,10,11)/t4-,5+,6-,7-/m1/s1
InChIKeyJSYLGUSANAWARQ-XZBKPIIZSA-N
XLogP-1.61
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-iodobicyclo[2.2.1]heptane-2-carboxylate
CID 162771702
(2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 11859533
(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
CID 11906386
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 73136216
(1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389673
(1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 98112397
(1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906164
(1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23308528
(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11859332
(1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11881292
cis-(1S,3R)-3-azaniumylcyclopentane-1-carboxylate
CID 11882159

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate (CID 39871103) is (1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate is [NH3+][C@@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)[O-].
What is the InChIKey of (1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JSYLGUSANAWARQ-XZBKPIIZSA-N. The full InChI is InChI=1S/C8H13NO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h4-7H,1-3,9H2,(H,10,11)/t4-,5+,6-,7-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate?
(1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 155.20 g/mol, XLogP of -1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 39871103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).