1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid

C15H25NO4 — CID 120538661

IUPAC1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid
SMILESC=CCCOC(C)C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H25NO4/c1-3-4-11-20-12(2)13(17)16-15(14(18)19)9-7-5-6-8-10-15/h3,12H,1,4-11H2,2H3,(H,16,17)(H,18,19)
InChIKeyWDXSSRMMNHGZIY-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.26
Rot. Bonds7

About 1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid

1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid (PubChem CID 120538661) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid
PubChem CID120538661
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid
SMILESC=CCCOC(C)C(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H25NO4/c1-3-4-11-20-12(2)13(17)16-15(14(18)19)9-7-5-6-8-10-15/h3,12H,1,4-11H2,2H3,(H,16,17)(H,18,19)
InChIKeyWDXSSRMMNHGZIY-UHFFFAOYSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyethoxy)propanoylamino]cyclopropane-1-carboxylic acid
CID 115910100
1-(2-phenylmethoxypropanoylamino)cyclohexane-1-carboxylic acid
CID 69315148
(2S)-2-(2-but-3-enoxypropanoylamino)propanoic acid
CID 103791004
1-[(3-methyl-2-propan-2-ylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 114282150
1-[[(2R)-2-aminopropanoyl]amino]cyclohexane-1-carboxylic acid
CID 10632420
2-but-3-enoxypropanoic acid
CID 43128770
(2S)-2-but-3-enoxy-N-(4-cyano-1-methylpiperidin-4-yl)propanamide
CID 97204266
2-but-3-enoxy-N-(4-cyano-1-methylpiperidin-4-yl)propanamide
CID 75405583
1-[[(2S)-2-bromopropanoyl]amino]cyclopentane-1-carboxylic acid
CID 59902421
1-[(3-cyclopentyl-2-methylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 119132497
1-(2-propylpentanoylamino)cyclopentane-1-carboxylic acid
CID 82984418
(2S)-2-(2-but-3-enoxypropanoylamino)-3-methylbutanoic acid
CID 119360508

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid (CID 120538661) is 1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid is C=CCCOC(C)C(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid?
The InChIKey is WDXSSRMMNHGZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-3-4-11-20-12(2)13(17)16-15(14(18)19)9-7-5-6-8-10-15/h3,12H,1,4-11H2,2H3,(H,16,17)(H,18,19).
What are the key properties of 1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid?
1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-3-enoxypropanoylamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).