1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid

C14H23NO3 — CID 113310746

IUPAC1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid
SMILESC=CCCC(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H23NO3/c1-2-3-8-12(16)15-11-14(13(17)18)9-6-4-5-7-10-14/h2H,1,3-11H2,(H,15,16)(H,17,18)
InChIKeySRRQBKPUZDHOPQ-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.49
Rot. Bonds6

About 1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid

1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid (PubChem CID 113310746) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid
PubChem CID113310746
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid
SMILESC=CCCC(=O)NCC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H23NO3/c1-2-3-8-12(16)15-11-14(13(17)18)9-6-4-5-7-10-14/h2H,1,3-11H2,(H,15,16)(H,17,18)
InChIKeySRRQBKPUZDHOPQ-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436444
1-[(4-methylpentanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309622
1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544296
1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443463
1-[(prop-2-enoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433038
1-[(4-methylsulfonylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120543941
1-[(3-methoxypropanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 81362446
1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
1-[(5-aminopentanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445879
1-[(4-cyclohexylbutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81361691
1-[(4,4,4-trifluorobutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445234
1-[[(2-methoxyacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435584

Frequently Asked Questions

What is the IUPAC name of 1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid (CID 113310746) is 1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid is C=CCCC(=O)NCC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is SRRQBKPUZDHOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-2-3-8-12(16)15-11-14(13(17)18)9-6-4-5-7-10-14/h2H,1,3-11H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid?
1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 113310746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).