methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate

C15H19NO4 — CID 94814678

IUPACmethyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C15H19NO4/c1-11-6-7-12(20-11)8-9-14(17)16-10-4-3-5-13(16)15(18)19-2/h6-9,13H,3-5,10H2,1-2H3/b9-8+/t13-/m0/s1
InChIKeyDSJFOGJVCZKDBA-XEHSLEBBSA-N
MW277.32 g/mol
LogP2.16
Rot. Bonds3

About methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate

methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate (PubChem CID 94814678) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
PubChem CID94814678
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C15H19NO4/c1-11-6-7-12(20-11)8-9-14(17)16-10-4-3-5-13(16)15(18)19-2/h6-9,13H,3-5,10H2,1-2H3/b9-8+/t13-/m0/s1
InChIKeyDSJFOGJVCZKDBA-XEHSLEBBSA-N
XLogP2.16
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.16
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 (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate (CID 94814678) is methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1C(=O)/C=C/c1ccc(C)o1.
What is the InChIKey of methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate?
The InChIKey is DSJFOGJVCZKDBA-XEHSLEBBSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11-6-7-12(20-11)8-9-14(17)16-10-4-3-5-13(16)15(18)19-2/h6-9,13H,3-5,10H2,1-2H3/b9-8+/t13-/m0/s1.
What are the key properties of methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate?
methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate is sourced from PubChem (CID 94814678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).