(2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride

C7H10ClNO3 — CID 171689587

IUPAC(2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
SMILESCl.N[C@H]1C2C=CC(O2)[C@H]1C(=O)O
InChIInChI=1S/C7H9NO3.ClH/c8-6-4-2-1-3(11-4)5(6)7(9)10;/h1-6H,8H2,(H,9,10);1H/t3?,4?,5-,6+;/m1./s1
InChIKeyPLIWFZMNPKLWTL-NTBRWAQFSA-N
MW191.61 g/mol
LogP-0.23
Rot. Bonds1

About (2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride

(2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride (PubChem CID 171689587) has the molecular formula C7H10ClNO3 and a molecular weight of 191.61 g/mol. Its IUPAC name is (2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
PubChem CID171689587
Molecular FormulaC7H10ClNO3
Molecular Weight191.61 g/mol
Exact Mass191.03
IUPAC Name(2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
SMILESCl.N[C@H]1C2C=CC(O2)[C@H]1C(=O)O
InChIInChI=1S/C7H9NO3.ClH/c8-6-4-2-1-3(11-4)5(6)7(9)10;/h1-6H,8H2,(H,9,10);1H/t3?,4?,5-,6+;/m1./s1
InChIKeyPLIWFZMNPKLWTL-NTBRWAQFSA-N
XLogP-0.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.61
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 156594023
azane;(1S,4R)-3-carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166639964
(1R,2S,3S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124579379
3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 549409
(1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride
CID 154923078
3-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 117275036
3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23518095
[(1R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol;hydrochloride
CID 55273587
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712441
(1S,2R,3R,4R)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51410943
(1S,2S,3R,4R)-3-(cyclopentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100725957
3-(cyclopentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3529254

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride (CID 171689587) is (2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride is Cl.N[C@H]1C2C=CC(O2)[C@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride?
The InChIKey is PLIWFZMNPKLWTL-NTBRWAQFSA-N. The full InChI is InChI=1S/C7H9NO3.ClH/c8-6-4-2-1-3(11-4)5(6)7(9)10;/h1-6H,8H2,(H,9,10);1H/t3?,4?,5-,6+;/m1./s1.
What are the key properties of (2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride?
(2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride has a molecular weight of 191.61 g/mol, XLogP of -0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 171689587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).