(2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate

C21H24N2O4 — CID 71087203

IUPAC(2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCC(=O)c1ncc(COC(=O)[C@H](C)c2ccc(CC3CCCC3=O)cc2)[nH]1
InChIInChI=1S/C21H24N2O4/c1-13(21(26)27-12-18-11-22-20(23-18)14(2)24)16-8-6-15(7-9-16)10-17-4-3-5-19(17)25/h6-9,11,13,17H,3-5,10,12H2,1-2H3,(H,22,23)/t13-,17?/m1/s1
InChIKeyVEKZNPKNKZJXFN-FWJOYPJLSA-N
MW368.43 g/mol
LogP3.37
Rot. Bonds7

About (2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate

(2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (PubChem CID 71087203) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Name(2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
PubChem CID71087203
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCC(=O)c1ncc(COC(=O)[C@H](C)c2ccc(CC3CCCC3=O)cc2)[nH]1
InChIInChI=1S/C21H24N2O4/c1-13(21(26)27-12-18-11-22-20(23-18)14(2)24)16-8-6-15(7-9-16)10-17-4-3-5-19(17)25/h6-9,11,13,17H,3-5,10,12H2,1-2H3,(H,22,23)/t13-,17?/m1/s1
InChIKeyVEKZNPKNKZJXFN-FWJOYPJLSA-N
XLogP3.37
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The IUPAC name of (2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (CID 71087203) is (2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.
What is the SMILES notation for (2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The canonical SMILES for (2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is CC(=O)c1ncc(COC(=O)[C@H](C)c2ccc(CC3CCCC3=O)cc2)[nH]1.
What is the InChIKey of (2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The InChIKey is VEKZNPKNKZJXFN-FWJOYPJLSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13(21(26)27-12-18-11-22-20(23-18)14(2)24)16-8-6-15(7-9-16)10-17-4-3-5-19(17)25/h6-9,11,13,17H,3-5,10,12H2,1-2H3,(H,22,23)/t13-,17?/m1/s1.
What are the key properties of (2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
(2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate has a molecular weight of 368.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-1H-imidazol-5-yl)methyl (2R)-2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is sourced from PubChem (CID 71087203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).