(2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one

C14H23N5O2 — CID 158363536

IUPAC(2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCN1C(=O)N2C[C@H]1CC[C@H]2c1cc(CCNCCN)on1
InChIInChI=1S/C14H23N5O2/c1-18-10-2-3-13(19(9-10)14(18)20)12-8-11(21-17-12)4-6-16-7-5-15/h8,10,13,16H,2-7,9,15H2,1H3/t10-,13+/m1/s1
InChIKeyLATFANNTPDSVFR-MFKMUULPSA-N
MW293.37 g/mol
LogP0.34
Rot. Bonds6

About (2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 158363536) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID158363536
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name(2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCN1C(=O)N2C[C@H]1CC[C@H]2c1cc(CCNCCN)on1
InChIInChI=1S/C14H23N5O2/c1-18-10-2-3-13(19(9-10)14(18)20)12-8-11(21-17-12)4-6-16-7-5-15/h8,10,13,16H,2-7,9,15H2,1H3/t10-,13+/m1/s1
InChIKeyLATFANNTPDSVFR-MFKMUULPSA-N
XLogP0.34
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2-[5-[2-(azetidin-3-ylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 157242110
(2S,5R)-6-methyl-2-[5-(1-methylpyridin-1-ium-4-yl)-1,2-oxazol-3-yl]-1,6-diazabicyclo[3.2.1]octan-7-one
CID 157242106
3-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,2-oxazole-5-carboxamide
CID 86701379
2-(3-cyclopentyl-1,2-oxazol-5-yl)ethanamine
CID 82408902
2-(3-cyclobutyl-1,2-oxazol-5-yl)ethanamine
CID 83845883
[(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71748201
[(2S,5R)-2-[5-[2-(azetidin-3-yl)ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(2-cyclobutylethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
CID 160979589
[(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71748170
2-[3-[(3R)-1-methylpyrrolidin-3-yl]-1,2-oxazol-5-yl]ethanol
CID 124641799
(2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 140627312
tert-butyl N-methyl-N-[[3-[(2S,5R)-6-methyl-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methyl]carbamate
CID 156622158
2-aminoethanol;tert-butyl N-(2-aminoethyl)-N-but-3-ynylcarbamate;bis(tert-butyl N-but-3-ynyl-N-(2-hydroxyethyl)carbamate);tert-butyl N-but-3-ynyl-N-propylcarbamate;but-3-yn-1-ol;2-(but-3-ynylamino)ethanol;(2S,5R)-2-(5-hexyl-1,2-oxazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2S,5R)-2-[(E)-hydroxyiminomethyl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;(2Z,2S,5R)-N-hydroxy-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl chloride;isoindole-1,3-dione;methane;oct-1-yne;pent-1-yne
CID 172946875

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one (CID 158363536) is (2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one is CN1C(=O)N2C[C@H]1CC[C@H]2c1cc(CCNCCN)on1.
What is the InChIKey of (2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is LATFANNTPDSVFR-MFKMUULPSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-18-10-2-3-13(19(9-10)14(18)20)12-8-11(21-17-12)4-6-16-7-5-15/h8,10,13,16H,2-7,9,15H2,1H3/t10-,13+/m1/s1.
What are the key properties of (2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 293.37 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[5-[2-(2-aminoethylamino)ethyl]-1,2-oxazol-3-yl]-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 158363536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).