methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate

C17H27N3O4 — CID 163046715

IUPACmethyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate
SMILESCCN(CC)C(=O)C[C@H]1CCNC[C@@H]1Cc1cc(C(=O)OC)on1
InChIInChI=1S/C17H27N3O4/c1-4-20(5-2)16(21)9-12-6-7-18-11-13(12)8-14-10-15(24-19-14)17(22)23-3/h10,12-13,18H,4-9,11H2,1-3H3/t12-,13+/m1/s1
InChIKeyZIMFDCOOZYMLMI-OLZOCXBDSA-N
MW337.42 g/mol
LogP1.49
Rot. Bonds7

About methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate

methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate (PubChem CID 163046715) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate
PubChem CID163046715
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Namemethyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate
SMILESCCN(CC)C(=O)C[C@H]1CCNC[C@@H]1Cc1cc(C(=O)OC)on1
InChIInChI=1S/C17H27N3O4/c1-4-20(5-2)16(21)9-12-6-7-18-11-13(12)8-14-10-15(24-19-14)17(22)23-3/h10,12-13,18H,4-9,11H2,1-3H3/t12-,13+/m1/s1
InChIKeyZIMFDCOOZYMLMI-OLZOCXBDSA-N
XLogP1.49
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate (CID 163046715) is methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate is CCN(CC)C(=O)C[C@H]1CCNC[C@@H]1Cc1cc(C(=O)OC)on1.
What is the InChIKey of methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate?
The InChIKey is ZIMFDCOOZYMLMI-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-4-20(5-2)16(21)9-12-6-7-18-11-13(12)8-14-10-15(24-19-14)17(22)23-3/h10,12-13,18H,4-9,11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate?
methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R,4R)-4-[2-(diethylamino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163046715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).