4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid

C15H19NO4 — CID 104963667

IUPAC4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccco1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H19NO4/c17-14(8-7-13-2-1-9-20-13)16-10-11-3-5-12(6-4-11)15(18)19/h1-2,7-9,11-12H,3-6,10H2,(H,16,17)(H,18,19)/b8-7+
InChIKeyJXILSZBNMDJRJW-BQYQJAHWSA-N
MW277.32 g/mol
LogP2.30
Rot. Bonds5

About 4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 104963667) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID104963667
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccco1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H19NO4/c17-14(8-7-13-2-1-9-20-13)16-10-11-3-5-12(6-4-11)15(18)19/h1-2,7-9,11-12H,3-6,10H2,(H,16,17)(H,18,19)/b8-7+
InChIKeyJXILSZBNMDJRJW-BQYQJAHWSA-N
XLogP2.30
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-N-(piperidin-4-ylmethyl)prop-2-enamide
CID 76923291
2-[[3-(furan-2-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
CID 77103563
3-(furan-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 71961619
(E)-3-(furan-2-yl)-N-(hydroxymethyl)prop-2-enamide
CID 131239465
4-[[3-(3-methylthiophen-2-yl)prop-2-enoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79526390
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(furan-2-yl)prop-2-enamide
CID 102604020
(E)-3-(furan-2-yl)-N-[(1-phenylpyrrolidin-2-yl)methyl]prop-2-enamide
CID 72719259
4-[(furan-2-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525527
(E)-N-cyclopropyl-3-(furan-2-yl)prop-2-enamide
CID 963880
(E)-N-[2-(cycloheptylamino)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 81483200
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(furan-2-yl)prop-2-enamide
CID 3145411
(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 104963667) is 4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(/C=C/c1ccco1)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JXILSZBNMDJRJW-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19NO4/c17-14(8-7-13-2-1-9-20-13)16-10-11-3-5-12(6-4-11)15(18)19/h1-2,7-9,11-12H,3-6,10H2,(H,16,17)(H,18,19)/b8-7+.
What are the key properties of 4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104963667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).