2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide

C21H29N3O2 — CID 40777465

IUPAC2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide
SMILESCC(C)(C)c1cc(C[C@H]2CNCC[C@H]2CC(=O)Nc2ccccc2)no1
InChIInChI=1S/C21H29N3O2/c1-21(2,3)19-13-18(24-26-19)11-16-14-22-10-9-15(16)12-20(25)23-17-7-5-4-6-8-17/h4-8,13,15-16,22H,9-12,14H2,1-3H3,(H,23,25)/t15-,16-/m0/s1
InChIKeyTVZQQJWWXOFVCR-HOTGVXAUSA-N
MW355.48 g/mol
LogP3.77
Rot. Bonds5

About 2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide

2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide (PubChem CID 40777465) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide
PubChem CID40777465
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide
SMILESCC(C)(C)c1cc(C[C@H]2CNCC[C@H]2CC(=O)Nc2ccccc2)no1
InChIInChI=1S/C21H29N3O2/c1-21(2,3)19-13-18(24-26-19)11-16-14-22-10-9-15(16)12-20(25)23-17-7-5-4-6-8-17/h4-8,13,15-16,22H,9-12,14H2,1-3H3,(H,23,25)/t15-,16-/m0/s1
InChIKeyTVZQQJWWXOFVCR-HOTGVXAUSA-N
XLogP3.77
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide (CID 40777465) is 2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide is CC(C)(C)c1cc(C[C@H]2CNCC[C@H]2CC(=O)Nc2ccccc2)no1.
What is the InChIKey of 2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide?
The InChIKey is TVZQQJWWXOFVCR-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-21(2,3)19-13-18(24-26-19)11-16-14-22-10-9-15(16)12-20(25)23-17-7-5-4-6-8-17/h4-8,13,15-16,22H,9-12,14H2,1-3H3,(H,23,25)/t15-,16-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide?
2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide has a molecular weight of 355.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 40777465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).