naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate

C17H13NO4 — CID 139984634

IUPACnaphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate
SMILESC[C@@H](C(=O)Oc1cccc2ccccc12)N1C(=O)C=CC1=O
InChIInChI=1S/C17H13NO4/c1-11(18-15(19)9-10-16(18)20)17(21)22-14-8-4-6-12-5-2-3-7-13(12)14/h2-11H,1H3/t11-/m0/s1
InChIKeyFUCRMBYXRKWQEZ-NSHDSACASA-N
MW295.29 g/mol
LogP2.06
Rot. Bonds3

About naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate

naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 139984634) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Namenaphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID139984634
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Namenaphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate
SMILESC[C@@H](C(=O)Oc1cccc2ccccc12)N1C(=O)C=CC1=O
InChIInChI=1S/C17H13NO4/c1-11(18-15(19)9-10-16(18)20)17(21)22-14-8-4-6-12-5-2-3-7-13(12)14/h2-11H,1H3/t11-/m0/s1
InChIKeyFUCRMBYXRKWQEZ-NSHDSACASA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 18639263
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naphthalen-1-yl 2-chloroacetate
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naphthalen-1-yl 2-methoxyacetate;hydrochloride
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naphthalen-1-yl 2-amino-2-methylpropanoate
CID 70178534
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149
naphthalen-1-yl N-methylcarbamate
CID 23447097
dinaphthalen-1-yl dodecanedioate
CID 14512922
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098
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CID 23013102

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate (CID 139984634) is naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate is C[C@@H](C(=O)Oc1cccc2ccccc12)N1C(=O)C=CC1=O.
What is the InChIKey of naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is FUCRMBYXRKWQEZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H13NO4/c1-11(18-15(19)9-10-16(18)20)17(21)22-14-8-4-6-12-5-2-3-7-13(12)14/h2-11H,1H3/t11-/m0/s1.
What are the key properties of naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate?
naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 295.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 139984634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).