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

C11H19ClN2O4 — CID 70345310

IUPAC(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)C(N)C(=O)OCC1CN2C(=O)CC2O1.Cl
InChIInChI=1S/C11H18N2O4.ClH/c1-6(2)10(12)11(15)16-5-7-4-13-8(14)3-9(13)17-7;/h6-7,9-10H,3-5,12H2,1-2H3;1H
InChIKeyHIZHNGQQSOXEKT-UHFFFAOYSA-N
MW278.74 g/mol
LogP-0.11
Rot. Bonds4

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

(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-amino-3-methylbutanoate;hydrochloride (PubChem CID 70345310) has the molecular formula C11H19ClN2O4 and a molecular weight of 278.74 g/mol. Its IUPAC name is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-amino-3-methylbutanoate;hydrochloride
PubChem CID70345310
Molecular FormulaC11H19ClN2O4
Molecular Weight278.74 g/mol
Exact Mass278.10
IUPAC Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)C(N)C(=O)OCC1CN2C(=O)CC2O1.Cl
InChIInChI=1S/C11H18N2O4.ClH/c1-6(2)10(12)11(15)16-5-7-4-13-8(14)3-9(13)17-7;/h6-7,9-10H,3-5,12H2,1-2H3;1H
InChIKeyHIZHNGQQSOXEKT-UHFFFAOYSA-N
XLogP-0.11
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 5-0.11
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-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-amino-3-methylbutanoate;hydrochloride (CID 70345310) is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-amino-3-methylbutanoate;hydrochloride is CC(C)C(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-amino-3-methylbutanoate;hydrochloride?
The InChIKey is HIZHNGQQSOXEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4.ClH/c1-6(2)10(12)11(15)16-5-7-4-13-8(14)3-9(13)17-7;/h6-7,9-10H,3-5,12H2,1-2H3;1H.
What are the key properties of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-amino-3-methylbutanoate;hydrochloride?
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 278.74 g/mol, XLogP of -0.11, 4 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-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 70345310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).