(2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide

C13H16N4O3 — CID 174020084

IUPAC(2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
SMILESC=C1N(O)[C@H]2C=C(C)[C@@H](C(=O)NCc3ncco3)N1C2
InChIInChI=1S/C13H16N4O3/c1-8-5-10-7-16(9(2)17(10)19)12(8)13(18)15-6-11-14-3-4-20-11/h3-5,10,12,19H,2,6-7H2,1H3,(H,15,18)/t10-,12-/m0/s1
InChIKeyLQQUMAHOZFRIGU-JQWIXIFHSA-N
MW276.30 g/mol
LogP0.47
Rot. Bonds3

About (2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide

(2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide (PubChem CID 174020084) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
PubChem CID174020084
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
SMILESC=C1N(O)[C@H]2C=C(C)[C@@H](C(=O)NCc3ncco3)N1C2
InChIInChI=1S/C13H16N4O3/c1-8-5-10-7-16(9(2)17(10)19)12(8)13(18)15-6-11-14-3-4-20-11/h3-5,10,12,19H,2,6-7H2,1H3,(H,15,18)/t10-,12-/m0/s1
InChIKeyLQQUMAHOZFRIGU-JQWIXIFHSA-N
XLogP0.47
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The IUPAC name of (2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide (CID 174020084) is (2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide.
What is the SMILES notation for (2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The canonical SMILES for (2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide is C=C1N(O)[C@H]2C=C(C)[C@@H](C(=O)NCc3ncco3)N1C2.
What is the InChIKey of (2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
The InChIKey is LQQUMAHOZFRIGU-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-5-10-7-16(9(2)17(10)19)12(8)13(18)15-6-11-14-3-4-20-11/h3-5,10,12,19H,2,6-7H2,1H3,(H,15,18)/t10-,12-/m0/s1.
What are the key properties of (2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide?
(2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide has a molecular weight of 276.30 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-6-hydroxy-3-methyl-7-methylidene-N-(1,3-oxazol-2-ylmethyl)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide is sourced from PubChem (CID 174020084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).