3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

C17H22N2O4 — CID 60562732

IUPAC3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCOCCCOC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H22N2O4/c1-21-11-4-12-22-16(20)13-7-9-19(10-8-13)17-18-14-5-2-3-6-15(14)23-17/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyAIHVWOFFBVOLOG-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.62
Rot. Bonds6

About 3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (PubChem CID 60562732) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
PubChem CID60562732
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
SMILESCOCCCOC(=O)C1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H22N2O4/c1-21-11-4-12-22-16(20)13-7-9-19(10-8-13)17-18-14-5-2-3-6-15(14)23-17/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyAIHVWOFFBVOLOG-UHFFFAOYSA-N
XLogP2.62
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 78846667
(2-chlorophenyl)methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685004
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685006
1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16593464
[(2R)-3-oxobutan-2-yl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 35738120
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-(1,3-benzoxazol-2-yl)-N-[[2-(methoxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 32605823
4-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-1-(2-methoxyethyl)-1,4-diazepan-2-one
CID 166219065
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
1-(1,3-benzoxazol-2-yl)-N-butylpiperidine-4-carboxamide
CID 15993683
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 78846668

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of 3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate (CID 60562732) is 3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for 3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for 3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is COCCCOC(=O)C1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
The InChIKey is AIHVWOFFBVOLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-21-11-4-12-22-16(20)13-7-9-19(10-8-13)17-18-14-5-2-3-6-15(14)23-17/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of 3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate?
3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 60562732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).