3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride

C8H12ClNO3 — CID 159997836

IUPAC3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)C1=CC=COC1
InChIInChI=1S/C8H11NO3.ClH/c9-7(4-8(10)11)6-2-1-3-12-5-6;/h1-3,7H,4-5,9H2,(H,10,11);1H
InChIKeySZAMHKDVOYZVQS-UHFFFAOYSA-N
MW205.64 g/mol
LogP0.68
Rot. Bonds3

About 3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride

3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride (PubChem CID 159997836) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is 3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride
PubChem CID159997836
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride
SMILESCl.NC(CC(=O)O)C1=CC=COC1
InChIInChI=1S/C8H11NO3.ClH/c9-7(4-8(10)11)6-2-1-3-12-5-6;/h1-3,7H,4-5,9H2,(H,10,11);1H
InChIKeySZAMHKDVOYZVQS-UHFFFAOYSA-N
XLogP0.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride (CID 159997836) is 3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride is Cl.NC(CC(=O)O)C1=CC=COC1.
What is the InChIKey of 3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride?
The InChIKey is SZAMHKDVOYZVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3.ClH/c9-7(4-8(10)11)6-2-1-3-12-5-6;/h1-3,7H,4-5,9H2,(H,10,11);1H.
What are the key properties of 3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride?
3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride has a molecular weight of 205.64 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2H-pyran-3-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 159997836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).