cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate

C15H19ClN2O2 — CID 143135394

IUPACcyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate
SMILESCC#CCn1c(Cl)nc(C)c1C(=O)OCC1CCCC1
InChIInChI=1S/C15H19ClN2O2/c1-3-4-9-18-13(11(2)17-15(18)16)14(19)20-10-12-7-5-6-8-12/h12H,5-10H2,1-2H3
InChIKeyYXEPYYKLLSKCSH-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.22
Rot. Bonds4

About cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate

cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate (PubChem CID 143135394) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namecyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate
PubChem CID143135394
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Namecyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate
SMILESCC#CCn1c(Cl)nc(C)c1C(=O)OCC1CCCC1
InChIInChI=1S/C15H19ClN2O2/c1-3-4-9-18-13(11(2)17-15(18)16)14(19)20-10-12-7-5-6-8-12/h12H,5-10H2,1-2H3
InChIKeyYXEPYYKLLSKCSH-UHFFFAOYSA-N
XLogP3.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate?
The IUPAC name of cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate (CID 143135394) is cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate.
What is the SMILES notation for cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate?
The canonical SMILES for cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate is CC#CCn1c(Cl)nc(C)c1C(=O)OCC1CCCC1.
What is the InChIKey of cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate?
The InChIKey is YXEPYYKLLSKCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-3-4-9-18-13(11(2)17-15(18)16)14(19)20-10-12-7-5-6-8-12/h12H,5-10H2,1-2H3.
What are the key properties of cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate?
cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate has a molecular weight of 294.78 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 3-but-2-ynyl-2-chloro-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 143135394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).