propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate

C13H18FN3O5 — CID 146170992

IUPACpropan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
SMILESCC1=C[C@H](C(N)=O)N2C[C@@H]1N(O[C@H](F)C(=O)OC(C)C)C2=O
InChIInChI=1S/C13H18FN3O5/c1-6(2)21-12(19)10(14)22-17-9-5-16(13(17)20)8(11(15)18)4-7(9)3/h4,6,8-10H,5H2,1-3H3,(H2,15,18)/t8-,9+,10+/m1/s1
InChIKeyOMNVFPBGXYKTDB-UTLUCORTSA-N
MW315.30 g/mol
LogP0.09
Rot. Bonds5

About propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate

propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate (PubChem CID 146170992) has the molecular formula C13H18FN3O5 and a molecular weight of 315.30 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
PubChem CID146170992
Molecular FormulaC13H18FN3O5
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Namepropan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
SMILESCC1=C[C@H](C(N)=O)N2C[C@@H]1N(O[C@H](F)C(=O)OC(C)C)C2=O
InChIInChI=1S/C13H18FN3O5/c1-6(2)21-12(19)10(14)22-17-9-5-16(13(17)20)8(11(15)18)4-7(9)3/h4,6,8-10H,5H2,1-3H3,(H2,15,18)/t8-,9+,10+/m1/s1
InChIKeyOMNVFPBGXYKTDB-UTLUCORTSA-N
XLogP0.09
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate?
The IUPAC name of propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate (CID 146170992) is propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate.
What is the SMILES notation for propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate?
The canonical SMILES for propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate is CC1=C[C@H](C(N)=O)N2C[C@@H]1N(O[C@H](F)C(=O)OC(C)C)C2=O.
What is the InChIKey of propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate?
The InChIKey is OMNVFPBGXYKTDB-UTLUCORTSA-N. The full InChI is InChI=1S/C13H18FN3O5/c1-6(2)21-12(19)10(14)22-17-9-5-16(13(17)20)8(11(15)18)4-7(9)3/h4,6,8-10H,5H2,1-3H3,(H2,15,18)/t8-,9+,10+/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate?
propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate has a molecular weight of 315.30 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate is sourced from PubChem (CID 146170992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).