ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate

C16H18N2O4 — CID 21007968

IUPACethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C16H18N2O4/c1-2-21-16(20)15(19)18-9-7-11(8-10-18)14-17-12-5-3-4-6-13(12)22-14/h3-6,11H,2,7-10H2,1H3
InChIKeyKHNDXHSQAIBTHN-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.10
Rot. Bonds2

About ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate

ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate (PubChem CID 21007968) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
PubChem CID21007968
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C16H18N2O4/c1-2-21-16(20)15(19)18-9-7-11(8-10-18)14-17-12-5-3-4-6-13(12)22-14/h3-6,11H,2,7-10H2,1H3
InChIKeyKHNDXHSQAIBTHN-UHFFFAOYSA-N
XLogP2.10
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzoxazol-2-yl)-N-propylpiperidine-1-carboxamide
CID 3761940
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62856831
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 29360167
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-ethoxybenzamide
CID 31187832
4-(1,3-benzoxazol-2-yl)-N-(2-ethylphenyl)piperidine-1-carboxamide
CID 1429802
2-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 24503509
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545071
4-(1,3-benzoxazol-2-yl)-N-ethylpiperidine-1-carbothioamide
CID 43815862
4-(1,3-benzoxazol-2-yl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
CID 644531
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-ethylpiperidin-2-yl)methanone
CID 75405318
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 17489605

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate (CID 21007968) is ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is KHNDXHSQAIBTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-21-16(20)15(19)18-9-7-11(8-10-18)14-17-12-5-3-4-6-13(12)22-14/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate?
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 302.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 21007968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).