methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate

C17H18N2O4 — CID 78803554

IUPACmethyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H18N2O4/c1-22-17(21)12-8-10-19(11-9-12)16(20)7-6-15-18-13-4-2-3-5-14(13)23-15/h2-7,12H,8-11H2,1H3/b7-6+
InChIKeyBGNYQDOLCOCSJU-VOTSOKGWSA-N
MW314.34 g/mol
LogP2.25
Rot. Bonds3

About methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate

methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 78803554) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID78803554
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H18N2O4/c1-22-17(21)12-8-10-19(11-9-12)16(20)7-6-15-18-13-4-2-3-5-14(13)23-15/h2-7,12H,8-11H2,1H3/b7-6+
InChIKeyBGNYQDOLCOCSJU-VOTSOKGWSA-N
XLogP2.25
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 126766527
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one
CID 33309701
3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 74880499
3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 103597613
3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 126805749
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 51231314
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 30492994
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303876
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 46817152
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986
methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 43074080

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate (CID 78803554) is methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)/C=C/c2nc3ccccc3o2)CC1.
What is the InChIKey of methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is BGNYQDOLCOCSJU-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-22-17(21)12-8-10-19(11-9-12)16(20)7-6-15-18-13-4-2-3-5-14(13)23-15/h2-7,12H,8-11H2,1H3/b7-6+.
What are the key properties of methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate?
methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 78803554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).