(3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C17H15ClN2O3 — CID 155325800

IUPAC(3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC#CC1(OC(=O)c2c(Cl)ncn2[C@H](C)c2ccccc2)COC1
InChIInChI=1S/C17H15ClN2O3/c1-3-17(9-22-10-17)23-16(21)14-15(18)19-11-20(14)12(2)13-7-5-4-6-8-13/h1,4-8,11-12H,9-10H2,2H3/t12-/m1/s1
InChIKeyARKUKNOZYDBJAF-GFCCVEGCSA-N
MW330.77 g/mol
LogP2.70
Rot. Bonds4

About (3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

(3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 155325800) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is (3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name(3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID155325800
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name(3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC#CC1(OC(=O)c2c(Cl)ncn2[C@H](C)c2ccccc2)COC1
InChIInChI=1S/C17H15ClN2O3/c1-3-17(9-22-10-17)23-16(21)14-15(18)19-11-20(14)12(2)13-7-5-4-6-8-13/h1,4-8,11-12H,9-10H2,2H3/t12-/m1/s1
InChIKeyARKUKNOZYDBJAF-GFCCVEGCSA-N
XLogP2.70
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325616
pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325870
(3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325799
2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325615
(1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373516
2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325868
(1-ethenylcyclopentyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139383408
(1-ethenylcyclohexyl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325774
(4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325866
[3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373567
[3-(oxiran-2-yl)oxetan-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325742
(1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate
CID 155643791

Frequently Asked Questions

What is the IUPAC name of (3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of (3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 155325800) is (3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for (3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for (3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is C#CC1(OC(=O)c2c(Cl)ncn2[C@H](C)c2ccccc2)COC1.
What is the InChIKey of (3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is ARKUKNOZYDBJAF-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-3-17(9-22-10-17)23-16(21)14-15(18)19-11-20(14)12(2)13-7-5-4-6-8-13/h1,4-8,11-12H,9-10H2,2H3/t12-/m1/s1.
What are the key properties of (3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
(3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 330.77 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155325800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).