(2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide

C15H21N3O5 — CID 151729167

IUPAC(2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
SMILESC=CCON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NOCC1COC1
InChIInChI=1S/C15H21N3O5/c1-3-4-23-18-12-5-10(2)13(17(6-12)15(18)20)14(19)16-22-9-11-7-21-8-11/h3,5,11-13H,1,4,6-9H2,2H3,(H,16,19)/t12-,13+/m1/s1
InChIKeyRKEYCSKOQAGKRU-OLZOCXBDSA-N
MW323.35 g/mol
LogP0.23
Rot. Bonds7

About (2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide

(2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide (PubChem CID 151729167) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
PubChem CID151729167
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
SMILESC=CCON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NOCC1COC1
InChIInChI=1S/C15H21N3O5/c1-3-4-23-18-12-5-10(2)13(17(6-12)15(18)20)14(19)16-22-9-11-7-21-8-11/h3,5,11-13H,1,4,6-9H2,2H3,(H,16,19)/t12-,13+/m1/s1
InChIKeyRKEYCSKOQAGKRU-OLZOCXBDSA-N
XLogP0.23
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide with MolForge

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Related Compounds

lithium 2-[[(2S,5R)-2-(cyclopropylmethoxycarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 175759453
ethyl (2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 134352627
[(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 148647921
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 150842831
[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 150771071
(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[(5-oxopyrrolidin-2-yl)methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134348022
ethyl (2R)-2-[[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate
CID 134352547
tert-butyl (2S)-2-[[[(2S,5R)-6-[(1S)-2-ethoxy-1-fluoro-2-oxoethoxy]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;molecular hydrogen
CID 142306546
2-[[(2S,5R)-2-(acetamidocarbamoyl)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetic acid
CID 134352563
ethyl (2R)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulfamoylpropylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
CID 161090030
(2S)-2-fluoro-2-[[(2S,5S)-3-methyl-7-oxo-2-(2-sulfamoylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 155922452
2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 123867900

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The IUPAC name of (2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide (CID 151729167) is (2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide.
What is the SMILES notation for (2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The canonical SMILES for (2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide is C=CCON1C(=O)N2C[C@H]1C=C(C)[C@H]2C(=O)NOCC1COC1.
What is the InChIKey of (2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The InChIKey is RKEYCSKOQAGKRU-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-3-4-23-18-12-5-10(2)13(17(6-12)15(18)20)14(19)16-22-9-11-7-21-8-11/h3,5,11-13H,1,4,6-9H2,2H3,(H,16,19)/t12-,13+/m1/s1.
What are the key properties of (2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
(2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3-methyl-N-(oxetan-3-ylmethoxy)-7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide is sourced from PubChem (CID 151729167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).