benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate

C21H22N2O4 — CID 13076417

IUPACbenzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate
SMILESCOc1ccc2c(C3CCN(C(=O)OCc4ccccc4)CC3)noc2c1
InChIInChI=1S/C21H22N2O4/c1-25-17-7-8-18-19(13-17)27-22-20(18)16-9-11-23(12-10-16)21(24)26-14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3
InChIKeyNHMMJHHJXWPHHV-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.35
Rot. Bonds4

About benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate

benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate (PubChem CID 13076417) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate
PubChem CID13076417
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namebenzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate
SMILESCOc1ccc2c(C3CCN(C(=O)OCc4ccccc4)CC3)noc2c1
InChIInChI=1S/C21H22N2O4/c1-25-17-7-8-18-19(13-17)27-22-20(18)16-9-11-23(12-10-16)21(24)26-14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3
InChIKeyNHMMJHHJXWPHHV-UHFFFAOYSA-N
XLogP4.35
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate (CID 13076417) is benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate is COc1ccc2c(C3CCN(C(=O)OCc4ccccc4)CC3)noc2c1.
What is the InChIKey of benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate?
The InChIKey is NHMMJHHJXWPHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-25-17-7-8-18-19(13-17)27-22-20(18)16-9-11-23(12-10-16)21(24)26-14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3.
What are the key properties of benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate?
benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(6-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 13076417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).