1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid

C14H25NO3 — CID 43529487

IUPAC1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCCCCNC(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H25NO3/c1-2-3-10-15-12(16)11-14(13(17)18)8-6-4-5-7-9-14/h2-11H2,1H3,(H,15,16)(H,17,18)
InChIKeyYEDHERVIBNVUOK-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.72
Rot. Bonds6

About 1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 43529487) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID43529487
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCCCCNC(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H25NO3/c1-2-3-10-15-12(16)11-14(13(17)18)8-6-4-5-7-9-14/h2-11H2,1H3,(H,15,16)(H,17,18)
InChIKeyYEDHERVIBNVUOK-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-oxo-2-(pentylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529498
1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529270
1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60889868
1-[2-(3-ethoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43529686
1-[2-(6-hydroxyhexylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107846493
1-[2-(2-acetamidoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43402208
1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 62667350
1-[2-(3-methylsulfonylpropylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 54906188
1-[2-[2-[ethyl(methyl)amino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 62642132
1-[2-[2-[ethyl(methyl)amino]ethylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 62641943
1-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43546068

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 43529487) is 1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid is CCCCNC(=O)CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is YEDHERVIBNVUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-2-3-10-15-12(16)11-14(13(17)18)8-6-4-5-7-9-14/h2-11H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43529487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).