(2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

C18H22N4O4 — CID 158453094

IUPAC(2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC(CO)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1
InChIInChI=1S/C18H22N4O4/c1-12(10-23)16-19-20-17(26-16)15-8-7-14-9-21(15)18(24)22(14)25-11-13-5-3-2-4-6-13/h2-6,12,14-15,23H,7-11H2,1H3/t12?,14-,15+/m1/s1
InChIKeyRQEBQMXPJKLMHM-UCWKZMIHSA-N
MW358.40 g/mol
LogP2.24
Rot. Bonds6

About (2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 158453094) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID158453094
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC(CO)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1
InChIInChI=1S/C18H22N4O4/c1-12(10-23)16-19-20-17(26-16)15-8-7-14-9-21(15)18(24)22(14)25-11-13-5-3-2-4-6-13/h2-6,12,14-15,23H,7-11H2,1H3/t12?,14-,15+/m1/s1
InChIKeyRQEBQMXPJKLMHM-UCWKZMIHSA-N
XLogP2.24
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 157148503
2-[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123681526
tert-butyl N-[2-hydroxy-1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 123588548
(2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 158810716
6-phenylmethoxy-2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123468061
(2S,5R)-6-phenylmethoxy-2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123318311
tert-butyl 4-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 86701384
tert-butyl (2S,4S)-4-methyl-2-[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 157194222
tert-butyl 3-[[5-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]azetidine-1-carboxylate
CID 86701054
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]carbamimidoyl]carbamate
CID 137031767
tert-butyl N-[1-[5-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]carbamate
CID 123277360
(2S,5R)-2-[5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(prop-1-en-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 158361360

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 158453094) is (2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is CC(CO)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1.
What is the InChIKey of (2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is RQEBQMXPJKLMHM-UCWKZMIHSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12(10-23)16-19-20-17(26-16)15-8-7-14-9-21(15)18(24)22(14)25-11-13-5-3-2-4-6-13/h2-6,12,14-15,23H,7-11H2,1H3/t12?,14-,15+/m1/s1.
What are the key properties of (2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 358.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[5-(1-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 158453094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).