(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride

C9H15ClN2O4 — CID 70346135

IUPAC(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride
SMILESCC(N)C(=O)OCC1CN2C(=O)CC2O1.Cl
InChIInChI=1S/C9H14N2O4.ClH/c1-5(10)9(13)14-4-6-3-11-7(12)2-8(11)15-6;/h5-6,8H,2-4,10H2,1H3;1H
InChIKeyICBJKDKUVBZJKS-UHFFFAOYSA-N
MW250.68 g/mol
LogP-0.74
Rot. Bonds3

About (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride

(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride (PubChem CID 70346135) has the molecular formula C9H15ClN2O4 and a molecular weight of 250.68 g/mol. Its IUPAC name is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride.

Molecular Properties

Compound Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride
PubChem CID70346135
Molecular FormulaC9H15ClN2O4
Molecular Weight250.68 g/mol
Exact Mass250.07
IUPAC Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride
SMILESCC(N)C(=O)OCC1CN2C(=O)CC2O1.Cl
InChIInChI=1S/C9H14N2O4.ClH/c1-5(10)9(13)14-4-6-3-11-7(12)2-8(11)15-6;/h5-6,8H,2-4,10H2,1H3;1H
InChIKeyICBJKDKUVBZJKS-UHFFFAOYSA-N
XLogP-0.74
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride?
The IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride (CID 70346135) is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride.
What is the SMILES notation for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride?
The canonical SMILES for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride is CC(N)C(=O)OCC1CN2C(=O)CC2O1.Cl.
What is the InChIKey of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride?
The InChIKey is ICBJKDKUVBZJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4.ClH/c1-5(10)9(13)14-4-6-3-11-7(12)2-8(11)15-6;/h5-6,8H,2-4,10H2,1H3;1H.
What are the key properties of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride?
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride has a molecular weight of 250.68 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminopropanoate;hydrochloride is sourced from PubChem (CID 70346135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).