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

C17H21ClN2O2 — CID 155325870

IUPACpentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCCC(CC)OC(=O)c1c(Cl)ncn1[C@H](C)c1ccccc1
InChIInChI=1S/C17H21ClN2O2/c1-4-14(5-2)22-17(21)15-16(18)19-11-20(15)12(3)13-9-7-6-8-10-13/h6-12,14H,4-5H2,1-3H3/t12-/m1/s1
InChIKeyDXSPIHGGAGEMSH-GFCCVEGCSA-N
MW320.82 g/mol
LogP4.49
Rot. Bonds6

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

pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 155325870) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namepentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID155325870
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Namepentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCCC(CC)OC(=O)c1c(Cl)ncn1[C@H](C)c1ccccc1
InChIInChI=1S/C17H21ClN2O2/c1-4-14(5-2)22-17(21)15-16(18)19-11-20(15)12(3)13-9-7-6-8-10-13/h6-12,14H,4-5H2,1-3H3/t12-/m1/s1
InChIKeyDXSPIHGGAGEMSH-GFCCVEGCSA-N
XLogP4.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325616
2-methylbut-3-en-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325615
(3,3-difluorocyclobutyl)methyl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325799
2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325868
(3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325800
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
1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66117831
(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325686
ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436726
propyl 5-chloro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321437
ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
CID 145288794

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 155325870) is pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is CCC(CC)OC(=O)c1c(Cl)ncn1[C@H](C)c1ccccc1.
What is the InChIKey of pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is DXSPIHGGAGEMSH-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-4-14(5-2)22-17(21)15-16(18)19-11-20(15)12(3)13-9-7-6-8-10-13/h6-12,14H,4-5H2,1-3H3/t12-/m1/s1.
What are the key properties of pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 320.82 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155325870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).