[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C25H26N2O4 — CID 9303876

IUPAC[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1nc2ccccc2o1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H26N2O4/c1-18(30-24(28)12-11-23-26-21-9-5-6-10-22(21)31-23)25(29)27-15-13-20(14-16-27)17-19-7-3-2-4-8-19/h2-12,18,20H,13-17H2,1H3/b12-11+/t18-/m0/s1
InChIKeyJXYPQYHWULTRAS-DXRVJIQQSA-N
MW418.49 g/mol
LogP4.25
Rot. Bonds6

About [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 9303876) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID9303876
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1nc2ccccc2o1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H26N2O4/c1-18(30-24(28)12-11-23-26-21-9-5-6-10-22(21)31-23)25(29)27-15-13-20(14-16-27)17-19-7-3-2-4-8-19/h2-12,18,20H,13-17H2,1H3/b12-11+/t18-/m0/s1
InChIKeyJXYPQYHWULTRAS-DXRVJIQQSA-N
XLogP4.25
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.25
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

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9065003
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303832
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-en-1-one
CID 33309701
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9064991
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029329
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78803554
[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 9383702
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 55419059
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303658
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 9303876) is [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1nc2ccccc2o1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is JXYPQYHWULTRAS-DXRVJIQQSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-18(30-24(28)12-11-23-26-21-9-5-6-10-22(21)31-23)25(29)27-15-13-20(14-16-27)17-19-7-3-2-4-8-19/h2-12,18,20H,13-17H2,1H3/b12-11+/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 418.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 9303876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).