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

C17H17ClN2O3 — CID 155325616

IUPAC(1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCC(=O)C1(OC(=O)c2c(Cl)ncn2[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C17H17ClN2O3/c1-11(13-6-4-3-5-7-13)20-10-19-15(18)14(20)16(22)23-17(8-9-17)12(2)21/h3-7,10-11H,8-9H2,1-2H3/t11-/m1/s1
InChIKeySQPBKHVCCCRKBD-LLVKDONJSA-N
MW332.79 g/mol
LogP3.42
Rot. Bonds5

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

(1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 155325616) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is (1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name(1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID155325616
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name(1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCC(=O)C1(OC(=O)c2c(Cl)ncn2[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C17H17ClN2O3/c1-11(13-6-4-3-5-7-13)20-10-19-15(18)14(20)16(22)23-17(8-9-17)12(2)21/h3-7,10-11H,8-9H2,1-2H3/t11-/m1/s1
InChIKeySQPBKHVCCCRKBD-LLVKDONJSA-N
XLogP3.42
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-ethynyloxetan-3-yl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325800
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
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
(1-propa-1,2-dienylcyclohexyl) 3-[(1R)-1-phenylethyl]-5-(trifluoromethyl)imidazole-4-carboxylate
CID 155643791
[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-(2-methoxy-1,3-dioxolan-2-yl)methanone
CID 167321296
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
CID 167321275
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2-[1-(methoxymethyl)cyclobutyl]ethanone
CID 167321518

Frequently Asked Questions

What is the IUPAC name of (1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of (1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 155325616) is (1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for (1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for (1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is CC(=O)C1(OC(=O)c2c(Cl)ncn2[C@H](C)c2ccccc2)CC1.
What is the InChIKey of (1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is SQPBKHVCCCRKBD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-11(13-6-4-3-5-7-13)20-10-19-15(18)14(20)16(22)23-17(8-9-17)12(2)21/h3-7,10-11H,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of (1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
(1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 332.79 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylcyclopropyl) 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155325616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).