methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate

C22H22N2O4 — CID 24816683

IUPACmethyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1
InChIInChI=1S/C22H22N2O4/c1-27-22(26)18-9-5-6-12-24(18)21(25)16-10-11-19-17(14-16)23-20(28-19)13-15-7-3-2-4-8-15/h2-4,7-8,10-11,14,18H,5-6,9,12-13H2,1H3
InChIKeyYSLRRVFERHOLFG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.59
Rot. Bonds4

About methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate

methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate (PubChem CID 24816683) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
PubChem CID24816683
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1
InChIInChI=1S/C22H22N2O4/c1-27-22(26)18-9-5-6-12-24(18)21(25)16-10-11-19-17(14-16)23-20(28-19)13-15-7-3-2-4-8-15/h2-4,7-8,10-11,14,18H,5-6,9,12-13H2,1H3
InChIKeyYSLRRVFERHOLFG-UHFFFAOYSA-N
XLogP3.59
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
CID 25296398
[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 25380800
(2-benzyl-1,3-benzoxazol-5-yl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 45224420
[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
CID 42286355
methyl 1-[4-(hydroxymethyl)benzoyl]piperidine-2-carboxylate
CID 115535703
[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 45208890
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028
methyl 1-[4-(methoxymethyl)benzoyl]piperidine-2-carboxylate
CID 115280090
methyl 1-(quinoline-6-carbonyl)pyrrolidine-2-carboxylate
CID 62298741
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl (2R)-1-(4-hydroxy-3-methylbenzoyl)piperidine-2-carboxylate
CID 103957429
methyl 1-(4-phenyldiazenylbenzoyl)pyrrolidine-2-carboxylate
CID 610761

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate (CID 24816683) is methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1.
What is the InChIKey of methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate?
The InChIKey is YSLRRVFERHOLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-27-22(26)18-9-5-6-12-24(18)21(25)16-10-11-19-17(14-16)23-20(28-19)13-15-7-3-2-4-8-15/h2-4,7-8,10-11,14,18H,5-6,9,12-13H2,1H3.
What are the key properties of methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate?
methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 24816683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).