methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate

C17H22N2O4 — CID 97064905

IUPACmethyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(CCCc2nc3ccccc3o2)C[C@@H](C)O1
InChIInChI=1S/C17H22N2O4/c1-12-10-19(11-15(22-12)17(20)21-2)9-5-8-16-18-13-6-3-4-7-14(13)23-16/h3-4,6-7,12,15H,5,8-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyGTDSKVHJHCUASS-DOMZBBRYSA-N
MW318.37 g/mol
LogP2.02
Rot. Bonds5

About methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate

methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate (PubChem CID 97064905) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate
PubChem CID97064905
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(CCCc2nc3ccccc3o2)C[C@@H](C)O1
InChIInChI=1S/C17H22N2O4/c1-12-10-19(11-15(22-12)17(20)21-2)9-5-8-16-18-13-6-3-4-7-14(13)23-16/h3-4,6-7,12,15H,5,8-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyGTDSKVHJHCUASS-DOMZBBRYSA-N
XLogP2.02
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate
CID 99826104
methyl (2R,6R)-6-methyl-4-(2-pyridin-2-ylethyl)morpholine-2-carboxylate
CID 97064912
2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole
CID 22989639
methyl (2R,6R)-6-methyl-4-(2-pyridin-4-ylethyl)morpholine-2-carboxylate
CID 97064914
methyl (6R)-6-methyl-4-(3-piperidin-1-ylpropyl)morpholine-2-carboxylate
CID 86800408
2-(3-piperidin-1-ylpropyl)-1,3-benzoxazole
CID 139877726
(2R)-1-[(2S)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 95978173
(2R)-1-[(2R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 95978172
(2R)-1-[4-[3-(1,3-benzoxazol-2-yl)propyl]piperazin-1-yl]propan-2-ol
CID 95309136
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide
CID 95738709
methyl (2R,6R)-4-ethyl-6-methylmorpholine-2-carboxylate
CID 127003930
methyl (2R,6R)-4-but-3-enyl-6-methylmorpholine-2-carboxylate
CID 97064900

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate?
The IUPAC name of methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate (CID 97064905) is methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate?
The canonical SMILES for methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate is COC(=O)[C@@H]1CN(CCCc2nc3ccccc3o2)C[C@@H](C)O1.
What is the InChIKey of methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate?
The InChIKey is GTDSKVHJHCUASS-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12-10-19(11-15(22-12)17(20)21-2)9-5-8-16-18-13-6-3-4-7-14(13)23-16/h3-4,6-7,12,15H,5,8-11H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate?
methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-4-[3-(1,3-benzoxazol-2-yl)propyl]-6-methylmorpholine-2-carboxylate is sourced from PubChem (CID 97064905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).