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

C16H21NO4 — CID 43360670

IUPAC1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)NC2(C(=O)O)CCCCCC2)o1
InChIInChI=1S/C16H21NO4/c1-12-6-7-13(21-12)8-9-14(18)17-16(15(19)20)10-4-2-3-5-11-16/h6-9H,2-5,10-11H2,1H3,(H,17,18)(H,19,20)/b9-8+
InChIKeyOJNFNLQOUNAUBY-CMDGGOBGSA-N
MW291.35 g/mol
LogP2.90
Rot. Bonds4

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

1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 43360670) 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]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid
PubChem CID43360670
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid
SMILESCc1ccc(/C=C/C(=O)NC2(C(=O)O)CCCCCC2)o1
InChIInChI=1S/C16H21NO4/c1-12-6-7-13(21-12)8-9-14(18)17-16(15(19)20)10-4-2-3-5-11-16/h6-9H,2-5,10-11H2,1H3,(H,17,18)(H,19,20)/b9-8+
InChIKeyOJNFNLQOUNAUBY-CMDGGOBGSA-N
XLogP2.90
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.90
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

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2-[3-[5-(2-Fluorophenyl)furan-2-yl]propanoylamino]-2-methylbutanoic acid
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CID 119204191
1-[3-[5-(2-Fluorophenyl)furan-2-yl]propanoylamino]cyclopropane-1-carboxylic acid
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1-[3-[5-(2-Fluorophenyl)furan-2-yl]propanoylamino]cyclobutane-1-carboxylic acid
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2-[3-[5-(2-Fluorophenyl)furan-2-yl]propanoylamino]-2-methylpropanoic acid
CID 121850824
1-[3-(Furan-2-yl)propanoylamino]cycloheptane-1-carboxylic acid
CID 43341594
2-Acetamido-2-(furan-2-ylmethyl)propanedioic acid
CID 14519816
(E)-2-(3-cyclopentylpropanoylamino)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid (CID 43360670) is 1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid is Cc1ccc(/C=C/C(=O)NC2(C(=O)O)CCCCCC2)o1.
What is the InChIKey of 1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is OJNFNLQOUNAUBY-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-6-7-13(21-12)8-9-14(18)17-16(15(19)20)10-4-2-3-5-11-16/h6-9H,2-5,10-11H2,1H3,(H,17,18)(H,19,20)/b9-8+.
What are the key properties of 1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid?
1-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.90, 4 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]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43360670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).