methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

C17H17N3O5 — CID 43074080

IUPACmethyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C17H17N3O5/c1-24-16(22)10-12-17(23)18-8-9-20(12)15(21)7-6-14-19-11-4-2-3-5-13(11)25-14/h2-7,12H,8-10H2,1H3,(H,18,23)/b7-6+
InChIKeyZIYSLMYGENEIIZ-VOTSOKGWSA-N
MW343.34 g/mol
LogP0.73
Rot. Bonds4

About methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 43074080) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID43074080
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Namemethyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C17H17N3O5/c1-24-16(22)10-12-17(23)18-8-9-20(12)15(21)7-6-14-19-11-4-2-3-5-13(11)25-14/h2-7,12H,8-10H2,1H3,(H,18,23)/b7-6+
InChIKeyZIYSLMYGENEIIZ-VOTSOKGWSA-N
XLogP0.73
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
CID 71952358
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019
ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 905610
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 43011914
methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78803554
methyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
CID 7859863
methyl 2-[(2S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 29158977
methyl 2-[(2R)-1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 95192507
methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate
CID 41114977
methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 3994011
tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (CID 43074080) is methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is ZIYSLMYGENEIIZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-24-16(22)10-12-17(23)18-8-9-20(12)15(21)7-6-14-19-11-4-2-3-5-13(11)25-14/h2-7,12H,8-10H2,1H3,(H,18,23)/b7-6+.
What are the key properties of methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 343.34 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 43074080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).