2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C17H19ClN2O2 — CID 155325615

IUPAC2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC=CC(C)(C)OC(=O)c1c(Cl)ncn1[C@H](C)c1ccccc1
InChIInChI=1S/C17H19ClN2O2/c1-5-17(3,4)22-16(21)14-15(18)19-11-20(14)12(2)13-9-7-6-8-10-13/h5-12H,1H2,2-4H3/t12-/m1/s1
InChIKeyVRJPQWAWZPJPJX-GFCCVEGCSA-N
MW318.80 g/mol
LogP4.27
Rot. Bonds5

About 2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 155325615) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID155325615
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC=CC(C)(C)OC(=O)c1c(Cl)ncn1[C@H](C)c1ccccc1
InChIInChI=1S/C17H19ClN2O2/c1-5-17(3,4)22-16(21)14-15(18)19-11-20(14)12(2)13-9-7-6-8-10-13/h5-12H,1H2,2-4H3/t12-/m1/s1
InChIKeyVRJPQWAWZPJPJX-GFCCVEGCSA-N
XLogP4.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325868
(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325686
pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325870
(1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325616
2-methylhex-5-en-3-yn-2-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325933
(3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325799
(3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325800
(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
hept-6-en-4-yn-3-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325679
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
CID 167321275
(4-ethenylthian-4-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325866

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of 2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 155325615) is 2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for 2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is C=CC(C)(C)OC(=O)c1c(Cl)ncn1[C@H](C)c1ccccc1.
What is the InChIKey of 2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is VRJPQWAWZPJPJX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-5-17(3,4)22-16(21)14-15(18)19-11-20(14)12(2)13-9-7-6-8-10-13/h5-12H,1H2,2-4H3/t12-/m1/s1.
What are the key properties of 2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 318.80 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155325615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).