2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid

C15H17NO4 — CID 43446699

IUPAC2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)CCCCC1=O
InChIInChI=1S/C15H17NO4/c17-13-8-4-5-9-14(18)16(13)12(15(19)20)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,19,20)
InChIKeyMZULJFLHUBRZGZ-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.61
Rot. Bonds4

About 2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid

2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid (PubChem CID 43446699) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
PubChem CID43446699
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)CCCCC1=O
InChIInChI=1S/C15H17NO4/c17-13-8-4-5-9-14(18)16(13)12(15(19)20)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,19,20)
InChIKeyMZULJFLHUBRZGZ-UHFFFAOYSA-N
XLogP1.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
CID 104570352
naphthalen-2-yl (2S)-2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoate
CID 22813489
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione
CID 107861522
(2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal
CID 173472784
2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-phenylpropanoic acid
CID 54773487
(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
CID 67791576
2-(3-oxo-1,2-oxazolidin-2-yl)-3-phenylpropanoic acid
CID 10105471
2-(2,5-dioxopyrrolidin-1-yl)-3-(4-tributylstannylphenyl)propanoic acid
CID 19967726
(2R)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-phenylpropanoic acid
CID 69108687
prop-2-enyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 102417431
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 12988107

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid (CID 43446699) is 2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)CCCCC1=O.
What is the InChIKey of 2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid?
The InChIKey is MZULJFLHUBRZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-13-8-4-5-9-14(18)16(13)12(15(19)20)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,19,20).
What are the key properties of 2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid?
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 43446699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).