tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate

C15H23N3O3 — CID 114707646

IUPACtert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1cncn1C1CC=CC1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)21-14(20)17-12(9-19)13-8-16-10-18(13)11-6-4-5-7-11/h4-5,8,10-12,19H,6-7,9H2,1-3H3,(H,17,20)
InChIKeyAQAJXXLEACIGIN-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate

tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate (PubChem CID 114707646) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate
PubChem CID114707646
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nametert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1cncn1C1CC=CC1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)21-14(20)17-12(9-19)13-8-16-10-18(13)11-6-4-5-7-11/h4-5,8,10-12,19H,6-7,9H2,1-3H3,(H,17,20)
InChIKeyAQAJXXLEACIGIN-UHFFFAOYSA-N
XLogP2.33
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate (CID 114707646) is tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NC(CO)c1cncn1C1CC=CC1.
What is the InChIKey of tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate?
The InChIKey is AQAJXXLEACIGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-15(2,3)21-14(20)17-12(9-19)13-8-16-10-18(13)11-6-4-5-7-11/h4-5,8,10-12,19H,6-7,9H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate?
tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate has a molecular weight of 293.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-cyclopent-3-en-1-ylimidazol-4-yl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 114707646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).