ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate

C13H21NO3 — CID 146168897

IUPACethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CC1(C)CCCN(C)C1=O
InChIInChI=1S/C13H21NO3/c1-4-17-11(15)7-5-8-13(2)9-6-10-14(3)12(13)16/h5,7H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyBRCABFFZQFYJOQ-FNORWQNLSA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds4

About ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate

ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate (PubChem CID 146168897) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate
PubChem CID146168897
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CC1(C)CCCN(C)C1=O
InChIInChI=1S/C13H21NO3/c1-4-17-11(15)7-5-8-13(2)9-6-10-14(3)12(13)16/h5,7H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyBRCABFFZQFYJOQ-FNORWQNLSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate (CID 146168897) is ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate is CCOC(=O)/C=C/CC1(C)CCCN(C)C1=O.
What is the InChIKey of ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate?
The InChIKey is BRCABFFZQFYJOQ-FNORWQNLSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-17-11(15)7-5-8-13(2)9-6-10-14(3)12(13)16/h5,7H,4,6,8-10H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate?
ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate has a molecular weight of 239.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1,3-dimethyl-2-oxopiperidin-3-yl)but-2-enoate is sourced from PubChem (CID 146168897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).