methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate

C17H20N2O4 — CID 87477940

IUPACmethyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate
SMILES[2H]c1c([2H])c([2H])c(C[C@H]2C[C@@H](c3cc(=O)[nH]o3)CCN2C(=O)OC)c([2H])c1[2H]
InChIInChI=1S/C17H20N2O4/c1-22-17(21)19-8-7-13(15-11-16(20)18-23-15)10-14(19)9-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,18,20)/t13-,14-/m0/s1/i2D,3D,4D,5D,6D
InChIKeyOPJBSXQRIJAYLF-UNLACKLKSA-N
MW321.39 g/mol
LogP2.53
Rot. Bonds3

About methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate

methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate (PubChem CID 87477940) has the molecular formula C17H20N2O4 and a molecular weight of 321.39 g/mol. Its IUPAC name is methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate
PubChem CID87477940
Molecular FormulaC17H20N2O4
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Namemethyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate
SMILES[2H]c1c([2H])c([2H])c(C[C@H]2C[C@@H](c3cc(=O)[nH]o3)CCN2C(=O)OC)c([2H])c1[2H]
InChIInChI=1S/C17H20N2O4/c1-22-17(21)19-8-7-13(15-11-16(20)18-23-15)10-14(19)9-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,18,20)/t13-,14-/m0/s1/i2D,3D,4D,5D,6D
InChIKeyOPJBSXQRIJAYLF-UNLACKLKSA-N
XLogP2.53
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate (CID 87477940) is methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate is [2H]c1c([2H])c([2H])c(C[C@H]2C[C@@H](c3cc(=O)[nH]o3)CCN2C(=O)OC)c([2H])c1[2H].
What is the InChIKey of methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is OPJBSXQRIJAYLF-UNLACKLKSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-22-17(21)19-8-7-13(15-11-16(20)18-23-15)10-14(19)9-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,18,20)/t13-,14-/m0/s1/i2D,3D,4D,5D,6D.
What are the key properties of methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate?
methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 321.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 87477940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).