[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate

C19H25NO5 — CID 124866778

IUPAC[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate
SMILESC[C@@H]1C[C@H](OC(=O)c2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)C(=O)O1
InChIInChI=1S/C19H25NO5/c1-12-8-17(19(22)24-12)25-18(21)16-6-4-15(5-7-16)11-20-9-13(2)23-14(3)10-20/h4-7,12-14,17H,8-11H2,1-3H3/t12-,13-,14-,17+/m1/s1
InChIKeyIWIZJBGCRSYEJQ-WBOJAVRRSA-N
MW347.41 g/mol
LogP2.16
Rot. Bonds4

About [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate

[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate (PubChem CID 124866778) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate.

Molecular Properties

Compound Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate
PubChem CID124866778
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate
SMILESC[C@@H]1C[C@H](OC(=O)c2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)C(=O)O1
InChIInChI=1S/C19H25NO5/c1-12-8-17(19(22)24-12)25-18(21)16-6-4-15(5-7-16)11-20-9-13(2)23-14(3)10-20/h4-7,12-14,17H,8-11H2,1-3H3/t12-,13-,14-,17+/m1/s1
InChIKeyIWIZJBGCRSYEJQ-WBOJAVRRSA-N
XLogP2.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxylate
CID 124859965
(5-methyl-2-oxooxolan-3-yl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 55378748
4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-methoxy-N-methylbenzamide
CID 171572082
4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 24703494
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate
CID 97009399
[2-(cyclooctylamino)-2-oxoethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55737534
3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758638
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]amino]-1,1-dioxothiane-4-carboxylate
CID 124732929
N-(dicyclopropylmethyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 47027087
[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1H-indazole-6-carboxylate
CID 51930960
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55994942

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate?
The IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate (CID 124866778) is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate.
What is the SMILES notation for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate?
The canonical SMILES for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate is C[C@@H]1C[C@H](OC(=O)c2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)C(=O)O1.
What is the InChIKey of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate?
The InChIKey is IWIZJBGCRSYEJQ-WBOJAVRRSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12-8-17(19(22)24-12)25-18(21)16-6-4-15(5-7-16)11-20-9-13(2)23-14(3)10-20/h4-7,12-14,17H,8-11H2,1-3H3/t12-,13-,14-,17+/m1/s1.
What are the key properties of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate?
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate has a molecular weight of 347.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate is sourced from PubChem (CID 124866778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).