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

C20H24N4O3 — CID 140627312

IUPAC(2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESNC1CC(c2cc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)no2)C1
InChIInChI=1S/C20H24N4O3/c21-15-8-14(9-15)19-10-17(22-27-19)18-7-6-16-11-23(18)20(25)24(16)26-12-13-4-2-1-3-5-13/h1-5,10,14-16,18H,6-9,11-12,21H2/t14?,15?,16-,18+/m1/s1
InChIKeyPKAOHYOOLVGBKH-IOTAOYMUSA-N
MW368.44 g/mol
LogP2.95
Rot. Bonds5

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

(2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 140627312) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID140627312
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESNC1CC(c2cc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)no2)C1
InChIInChI=1S/C20H24N4O3/c21-15-8-14(9-15)19-10-17(22-27-19)18-7-6-16-11-23(18)20(25)24(16)26-12-13-4-2-1-3-5-13/h1-5,10,14-16,18H,6-9,11-12,21H2/t14?,15?,16-,18+/m1/s1
InChIKeyPKAOHYOOLVGBKH-IOTAOYMUSA-N
XLogP2.95
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,5R)-2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 159682153
(5R)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 90073927
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
(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 89169654
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
(2S,5R)-2-(dichloromethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346776
(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
(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
(2S,5R)-2-(5-pentyl-1,3,4-oxadiazol-2-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 158810716
2-(nitrosomethyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 123345462
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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one (CID 140627312) is (2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is NC1CC(c2cc([C@@H]3CC[C@@H]4CN3C(=O)N4OCc3ccccc3)no2)C1.
What is the InChIKey of (2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is PKAOHYOOLVGBKH-IOTAOYMUSA-N. The full InChI is InChI=1S/C20H24N4O3/c21-15-8-14(9-15)19-10-17(22-27-19)18-7-6-16-11-23(18)20(25)24(16)26-12-13-4-2-1-3-5-13/h1-5,10,14-16,18H,6-9,11-12,21H2/t14?,15?,16-,18+/m1/s1.
What are the key properties of (2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 368.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[5-(3-aminocyclobutyl)-1,2-oxazol-3-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 140627312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).