1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid

C16H21NO4 — CID 115435589

IUPAC1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)NCC2(C(=O)O)CCCCC2)o1
InChIInChI=1S/C16H21NO4/c1-12-5-6-13(21-12)7-8-14(18)17-11-16(15(19)20)9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyWHNUCECGZPMQAF-BQYQJAHWSA-N
MW291.35 g/mol
LogP2.75
Rot. Bonds5

About 1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115435589) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115435589
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)NCC2(C(=O)O)CCCCC2)o1
InChIInChI=1S/C16H21NO4/c1-12-5-6-13(21-12)7-8-14(18)17-11-16(15(19)20)9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyWHNUCECGZPMQAF-BQYQJAHWSA-N
XLogP2.75
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.75
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

(E)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 115362561
1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid
CID 43360670
1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311917
2-[1-[3-(5-methylfuran-2-yl)prop-2-enoylamino]cyclopentyl]acetic acid
CID 77058333
(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-yloxan-4-yl)methyl]prop-2-enamide
CID 56786269
(E)-N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75534125
(E)-N-[2,2-dimethyl-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2165350
(E)-N-(2-cyclopentylethyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 55564815
6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid
CID 43091711
(E)-3-(5-methylfuran-2-yl)-N-[[(1R,5R)-1,3,3-trimethyl-5-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cyclohexyl]methyl]prop-2-enamide
CID 27528633
1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81362073
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26456915

Frequently Asked Questions

What is the IUPAC name of 1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 115435589) is 1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(/C=C/C(=O)NCC2(C(=O)O)CCCCC2)o1.
What is the InChIKey of 1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WHNUCECGZPMQAF-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-5-6-13(21-12)7-8-14(18)17-11-16(15(19)20)9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115435589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).