[1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid

C20H25N5O5 — CID 67042786

IUPAC[1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCCC(Cn1cc(C(NC(=O)O)C(C)(C)C)nn1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H25N5O5/c1-5-12(30-25-17(26)13-8-6-7-9-14(13)18(25)27)10-24-11-15(22-23-24)16(20(2,3)4)21-19(28)29/h6-9,11-12,16,21H,5,10H2,1-4H3,(H,28,29)
InChIKeyCZNHISVLSBGNRV-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.64
Rot. Bonds7

About [1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid

[1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 67042786) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is [1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID67042786
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name[1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCCC(Cn1cc(C(NC(=O)O)C(C)(C)C)nn1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H25N5O5/c1-5-12(30-25-17(26)13-8-6-7-9-14(13)18(25)27)10-24-11-15(22-23-24)16(20(2,3)4)21-19(28)29/h6-9,11-12,16,21H,5,10H2,1-4H3,(H,28,29)
InChIKeyCZNHISVLSBGNRV-UHFFFAOYSA-N
XLogP2.64
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid (CID 67042786) is [1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid is CCC(Cn1cc(C(NC(=O)O)C(C)(C)C)nn1)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of [1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is CZNHISVLSBGNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-5-12(30-25-17(26)13-8-6-7-9-14(13)18(25)27)10-24-11-15(22-23-24)16(20(2,3)4)21-19(28)29/h6-9,11-12,16,21H,5,10H2,1-4H3,(H,28,29).
What are the key properties of [1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 415.45 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[2-(1,3-dioxoisoindol-2-yl)oxybutyl]triazol-4-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 67042786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).