1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid

C14H17NO4 — CID 107069137

IUPAC1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)/C=C/c2ccco2)C1C(=O)O
InChIInChI=1S/C14H17NO4/c1-10-4-2-8-15(13(10)14(17)18)12(16)7-6-11-5-3-9-19-11/h3,5-7,9-10,13H,2,4,8H2,1H3,(H,17,18)/b7-6+
InChIKeyRHKXTSHPVBZCKM-VOTSOKGWSA-N
MW263.29 g/mol
LogP2.00
Rot. Bonds3

About 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid

1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107069137) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107069137
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)/C=C/c2ccco2)C1C(=O)O
InChIInChI=1S/C14H17NO4/c1-10-4-2-8-15(13(10)14(17)18)12(16)7-6-11-5-3-9-19-11/h3,5-7,9-10,13H,2,4,8H2,1H3,(H,17,18)/b7-6+
InChIKeyRHKXTSHPVBZCKM-VOTSOKGWSA-N
XLogP2.00
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 77015376
3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 91209753
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 76990989
4-[3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073562
(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407884
ethyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 78987166
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 82234987
(1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
CID 70017633
3-methyl-1-prop-2-enoylpiperidine-2-carboxylic acid
CID 107069723
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775414
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid (CID 107069137) is 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)/C=C/c2ccco2)C1C(=O)O.
What is the InChIKey of 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is RHKXTSHPVBZCKM-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10-4-2-8-15(13(10)14(17)18)12(16)7-6-11-5-3-9-19-11/h3,5-7,9-10,13H,2,4,8H2,1H3,(H,17,18)/b7-6+.
What are the key properties of 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid?
1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107069137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).