(1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide

C19H23N3O3 — CID 136585968

IUPAC(1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide
SMILESCC1(C)[C@@H](O)[C@H]2CCCN(C(=O)Nc3ccc(-c4ccon4)cc3)[C@H]21
InChIInChI=1S/C19H23N3O3/c1-19(2)16-14(17(19)23)4-3-10-22(16)18(24)20-13-7-5-12(6-8-13)15-9-11-25-21-15/h5-9,11,14,16-17,23H,3-4,10H2,1-2H3,(H,20,24)/t14-,16+,17-/m0/s1
InChIKeyXMEIUHREKZJOMF-UAGQMJEPSA-N
MW341.41 g/mol
LogP3.35
Rot. Bonds2

About (1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide

(1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide (PubChem CID 136585968) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide
PubChem CID136585968
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide
SMILESCC1(C)[C@@H](O)[C@H]2CCCN(C(=O)Nc3ccc(-c4ccon4)cc3)[C@H]21
InChIInChI=1S/C19H23N3O3/c1-19(2)16-14(17(19)23)4-3-10-22(16)18(24)20-13-7-5-12(6-8-13)15-9-11-25-21-15/h5-9,11,14,16-17,23H,3-4,10H2,1-2H3,(H,20,24)/t14-,16+,17-/m0/s1
InChIKeyXMEIUHREKZJOMF-UAGQMJEPSA-N
XLogP3.35
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-N-[4-[[(2R,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 7329733
(2R,3R)-N-[4-[[(2S,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 11897842
(4aR,7aR)-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 136783606
(2R)-2-(1,2-oxazol-3-yl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 166296927
N-(4-bromophenyl)-2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 4239791
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)benzoic acid
CID 65319992
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CID 154636961
N-(4-chlorophenyl)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 47001088
(2S)-N-(5-methylsulfanyl-2-pyridinyl)-2-(1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 146149715
(2R)-N-(4-chlorophenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 92894228
(2S)-N-(4-chlorophenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 92894227
(5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide
CID 95770882

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide?
The IUPAC name of (1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide (CID 136585968) is (1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide.
What is the SMILES notation for (1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide?
The canonical SMILES for (1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide is CC1(C)[C@@H](O)[C@H]2CCCN(C(=O)Nc3ccc(-c4ccon4)cc3)[C@H]21.
What is the InChIKey of (1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide?
The InChIKey is XMEIUHREKZJOMF-UAGQMJEPSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2)16-14(17(19)23)4-3-10-22(16)18(24)20-13-7-5-12(6-8-13)15-9-11-25-21-15/h5-9,11,14,16-17,23H,3-4,10H2,1-2H3,(H,20,24)/t14-,16+,17-/m0/s1.
What are the key properties of (1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide?
(1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S)-7-hydroxy-8,8-dimethyl-N-[4-(1,2-oxazol-3-yl)phenyl]-2-azabicyclo[4.2.0]octane-2-carboxamide is sourced from PubChem (CID 136585968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).