(5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one

C21H22ClN3O4 — CID 170508325

IUPAC(5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one
SMILESO=C1CO[C@H](C(=O)N2CCc3oc(C4CCC4)nc3C2)[C@@H](c2ccccc2Cl)N1
InChIInChI=1S/C21H22ClN3O4/c22-14-7-2-1-6-13(14)18-19(28-11-17(26)24-18)21(27)25-9-8-16-15(10-25)23-20(29-16)12-4-3-5-12/h1-2,6-7,12,18-19H,3-5,8-11H2,(H,24,26)/t18-,19+/m1/s1
InChIKeyMDEHYVHJGXDSJT-MOPGFXCFSA-N
MW415.88 g/mol
LogP2.74
Rot. Bonds3

About (5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one

(5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one (PubChem CID 170508325) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is (5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one
PubChem CID170508325
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name(5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one
SMILESO=C1CO[C@H](C(=O)N2CCc3oc(C4CCC4)nc3C2)[C@@H](c2ccccc2Cl)N1
InChIInChI=1S/C21H22ClN3O4/c22-14-7-2-1-6-13(14)18-19(28-11-17(26)24-18)21(27)25-9-8-16-15(10-25)23-20(29-16)12-4-3-5-12/h1-2,6-7,12,18-19H,3-5,8-11H2,(H,24,26)/t18-,19+/m1/s1
InChIKeyMDEHYVHJGXDSJT-MOPGFXCFSA-N
XLogP2.74
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,6S)-5-(2-chlorophenyl)-6-(3-hydroxyazetidine-1-carbonyl)morpholin-3-one
CID 134699286
(5R,6S)-5-(2-chlorophenyl)-6-(1,1-dioxo-1,4-thiazinane-4-carbonyl)morpholin-3-one
CID 134711176
(5R,6S)-5-(2-chlorophenyl)-6-[4-(methoxymethyl)piperidine-1-carbonyl]morpholin-3-one
CID 134699289
(5R,6S)-5-(2-chlorophenyl)-6-[4-(cyclopropylmethyl)piperazine-1-carbonyl]morpholin-3-one
CID 134706756
(5R,6S)-5-phenyl-6-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one
CID 170507374
(5R,6S)-5-(2-chlorophenyl)-6-[4-(2-methoxyethyl)piperidine-1-carbonyl]morpholin-3-one
CID 134712566
1-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-hydroxy-2-phenylpropan-1-one
CID 170506642
4-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1H-quinolin-2-one
CID 170506971
(2S,3R)-3-(2-chlorophenyl)-N,N-bis(2-hydroxyethyl)-5-oxomorpholine-2-carboxamide
CID 134701550
(5R,6S)-6-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-5-phenylmorpholin-3-one
CID 134696512
(2S,3R)-3-(2-chlorophenyl)-5-oxo-N-(2-oxo-2-piperazin-1-ylethyl)morpholine-2-carboxamide;hydrochloride
CID 154913644
6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 170506722

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one?
The IUPAC name of (5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one (CID 170508325) is (5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one.
What is the SMILES notation for (5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one?
The canonical SMILES for (5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one is O=C1CO[C@H](C(=O)N2CCc3oc(C4CCC4)nc3C2)[C@@H](c2ccccc2Cl)N1.
What is the InChIKey of (5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one?
The InChIKey is MDEHYVHJGXDSJT-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c22-14-7-2-1-6-13(14)18-19(28-11-17(26)24-18)21(27)25-9-8-16-15(10-25)23-20(29-16)12-4-3-5-12/h1-2,6-7,12,18-19H,3-5,8-11H2,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of (5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one?
(5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one has a molecular weight of 415.88 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(2-chlorophenyl)-6-(2-cyclobutyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)morpholin-3-one is sourced from PubChem (CID 170508325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).