(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride

C8H14ClNO3 — CID 138040067

IUPAC(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
SMILESCl.NC[C@]1(C(=O)O)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H13NO3.ClH/c9-4-8(7(10)11)3-5-1-2-6(8)12-5;/h5-6H,1-4,9H2,(H,10,11);1H/t5-,6+,8-;/m1./s1
InChIKeyGJLMFKPBECLAIA-XJNRBXITSA-N
MW207.66 g/mol
LogP0.39
Rot. Bonds2

About (1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride

(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride (PubChem CID 138040067) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is (1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
PubChem CID138040067
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Name(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
SMILESCl.NC[C@]1(C(=O)O)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H13NO3.ClH/c9-4-8(7(10)11)3-5-1-2-6(8)12-5;/h5-6H,1-4,9H2,(H,10,11);1H/t5-,6+,8-;/m1./s1
InChIKeyGJLMFKPBECLAIA-XJNRBXITSA-N
XLogP0.39
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

2-(2-fluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 80696917
2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117100345
2-(methoxymethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 126977342
2-pentyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394706
2-(2-hydroxybutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425758
2-decyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65394082
2-(3-chloro-2-methylprop-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 106440871
2-(4-methylpentyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 83169484
2-(3-methoxy-3-methylbutyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 103017588
2-(3-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65393462
2-(2-hydroxy-2-phenylpropyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79425213
2-(2,2-difluoro-2-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 116790869

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride?
The IUPAC name of (1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride (CID 138040067) is (1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride?
The canonical SMILES for (1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride is Cl.NC[C@]1(C(=O)O)C[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride?
The InChIKey is GJLMFKPBECLAIA-XJNRBXITSA-N. The full InChI is InChI=1S/C8H13NO3.ClH/c9-4-8(7(10)11)3-5-1-2-6(8)12-5;/h5-6H,1-4,9H2,(H,10,11);1H/t5-,6+,8-;/m1./s1.
What are the key properties of (1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride?
(1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride has a molecular weight of 207.66 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-(aminomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 138040067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).