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

C19H24N4O3 — CID 157148503

IUPAC(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCCC(C)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1
InChIInChI=1S/C19H24N4O3/c1-3-13(2)17-20-21-18(26-17)16-10-9-15-11-22(16)19(24)23(15)25-12-14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13?,15-,16+/m1/s1
InChIKeySUGQBVAKGHWGRG-CZVYVAOFSA-N
MW356.43 g/mol
LogP3.66
Rot. Bonds6

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

(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 157148503) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (2S,5R)-2-(5-butan-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-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID157148503
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCCC(C)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1
InChIInChI=1S/C19H24N4O3/c1-3-13(2)17-20-21-18(26-17)16-10-9-15-11-22(16)19(24)23(15)25-12-14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13?,15-,16+/m1/s1
InChIKeySUGQBVAKGHWGRG-CZVYVAOFSA-N
XLogP3.66
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(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
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
(5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 90073927
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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(5-butan-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-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 157148503) is (2S,5R)-2-(5-butan-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-butan-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-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is CCC(C)c1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)o1.
What is the InChIKey of (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is SUGQBVAKGHWGRG-CZVYVAOFSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-3-13(2)17-20-21-18(26-17)16-10-9-15-11-22(16)19(24)23(15)25-12-14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13?,15-,16+/m1/s1.
What are the key properties of (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 356.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(5-butan-2-yl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 157148503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).