6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H23N3O4 — CID 67908830

IUPAC6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CCCN(C)C3)CC12
InChIInChI=1S/C15H23N3O4/c1-9(19)12-11-6-10(7-17-5-3-4-16(2)8-17)13(15(21)22)18(11)14(12)20/h9,11-12,19H,3-8H2,1-2H3,(H,21,22)/t9-,11?,12?/m1/s1
InChIKeyFIUMBHHNENFHOJ-OIKLOGQESA-N
MW309.37 g/mol
LogP-0.47
Rot. Bonds4

About 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67908830) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67908830
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CCCN(C)C3)CC12
InChIInChI=1S/C15H23N3O4/c1-9(19)12-11-6-10(7-17-5-3-4-16(2)8-17)13(15(21)22)18(11)14(12)20/h9,11-12,19H,3-8H2,1-2H3,(H,21,22)/t9-,11?,12?/m1/s1
InChIKeyFIUMBHHNENFHOJ-OIKLOGQESA-N
XLogP-0.47
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67908830) is 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CCCN(C)C3)CC12.
What is the InChIKey of 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FIUMBHHNENFHOJ-OIKLOGQESA-N. The full InChI is InChI=1S/C15H23N3O4/c1-9(19)12-11-6-10(7-17-5-3-4-16(2)8-17)13(15(21)22)18(11)14(12)20/h9,11-12,19H,3-8H2,1-2H3,(H,21,22)/t9-,11?,12?/m1/s1.
What are the key properties of 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-hydroxyethyl]-3-[(3-methyl-1,3-diazinan-1-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).