2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid

C19H20N2O5 — CID 57238339

IUPAC2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid
SMILESC=CC[C@H]1CCC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CC(=O)O
InChIInChI=1S/C19H20N2O5/c1-2-6-12-7-5-10-15(19(26)20(12)11-16(22)23)21-17(24)13-8-3-4-9-14(13)18(21)25/h2-4,8-9,12,15H,1,5-7,10-11H2,(H,22,23)/t12-,15-/m0/s1
InChIKeyRMAJYRQNTAYSIN-WFASDCNBSA-N
MW356.38 g/mol
LogP1.69
Rot. Bonds5

About 2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid

2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid (PubChem CID 57238339) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid
PubChem CID57238339
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid
SMILESC=CC[C@H]1CCC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CC(=O)O
InChIInChI=1S/C19H20N2O5/c1-2-6-12-7-5-10-15(19(26)20(12)11-16(22)23)21-17(24)13-8-3-4-9-14(13)18(21)25/h2-4,8-9,12,15H,1,5-7,10-11H2,(H,22,23)/t12-,15-/m0/s1
InChIKeyRMAJYRQNTAYSIN-WFASDCNBSA-N
XLogP1.69
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid?
The IUPAC name of 2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid (CID 57238339) is 2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid?
The canonical SMILES for 2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid is C=CC[C@H]1CCC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid?
The InChIKey is RMAJYRQNTAYSIN-WFASDCNBSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-2-6-12-7-5-10-15(19(26)20(12)11-16(22)23)21-17(24)13-8-3-4-9-14(13)18(21)25/h2-4,8-9,12,15H,1,5-7,10-11H2,(H,22,23)/t12-,15-/m0/s1.
What are the key properties of 2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid?
2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid has a molecular weight of 356.38 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid is sourced from PubChem (CID 57238339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).