1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid

C12H20N2O3 — CID 64562180

IUPAC1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid
SMILESC=CCNC(=O)CN1CCCCCC1C(=O)O
InChIInChI=1S/C12H20N2O3/c1-2-7-13-11(15)9-14-8-5-3-4-6-10(14)12(16)17/h2,10H,1,3-9H2,(H,13,15)(H,16,17)
InChIKeyLINVTSHLAXJFOZ-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.62
Rot. Bonds5

About 1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid

1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid (PubChem CID 64562180) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid
PubChem CID64562180
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid
SMILESC=CCNC(=O)CN1CCCCCC1C(=O)O
InChIInChI=1S/C12H20N2O3/c1-2-7-13-11(15)9-14-8-5-3-4-6-10(14)12(16)17/h2,10H,1,3-9H2,(H,13,15)(H,16,17)
InChIKeyLINVTSHLAXJFOZ-UHFFFAOYSA-N
XLogP0.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid
CID 64564538
1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564329
1-[2-(carbamoylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64562960
methyl 1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperidine-2-carboxylate
CID 47129787
1-[2-(carbamoylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441026
1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64563347
N-prop-2-enyl-2-(2-pyrrolidin-2-ylpiperidin-1-yl)acetamide
CID 63256782
1-(2-anilino-2-oxoethyl)piperidine-2-carboxylic acid
CID 43441072
1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
CID 64563925
1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564718
2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 116637853
1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid
CID 106439274

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid (CID 64562180) is 1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid is C=CCNC(=O)CN1CCCCCC1C(=O)O.
What is the InChIKey of 1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid?
The InChIKey is LINVTSHLAXJFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-2-7-13-11(15)9-14-8-5-3-4-6-10(14)12(16)17/h2,10H,1,3-9H2,(H,13,15)(H,16,17).
What are the key properties of 1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid?
1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64562180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).