methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate

C9H13NO3 — CID 79895984

IUPACmethyl 3-(4-oxopiperidin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCC(=O)CC1
InChIInChI=1S/C9H13NO3/c1-13-9(12)4-7-10-5-2-8(11)3-6-10/h4,7H,2-3,5-6H2,1H3
InChIKeyYDBXVKXIMBCVPA-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.34
Rot. Bonds2

About methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate

methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate (PubChem CID 79895984) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-oxopiperidin-1-yl)prop-2-enoate
PubChem CID79895984
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 3-(4-oxopiperidin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCC(=O)CC1
InChIInChI=1S/C9H13NO3/c1-13-9(12)4-7-10-5-2-8(11)3-6-10/h4,7H,2-3,5-6H2,1H3
InChIKeyYDBXVKXIMBCVPA-UHFFFAOYSA-N
XLogP0.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate (CID 79895984) is methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate is COC(=O)C=CN1CCC(=O)CC1.
What is the InChIKey of methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate?
The InChIKey is YDBXVKXIMBCVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-9(12)4-7-10-5-2-8(11)3-6-10/h4,7H,2-3,5-6H2,1H3.
What are the key properties of methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate?
methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate is sourced from PubChem (CID 79895984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).