methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate

C21H27N3O3 — CID 118246249

IUPACmethyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CC(=O)c2cncn2[C@H](C)c2ccccc2)CCN(C)CC1
InChIInChI=1S/C21H27N3O3/c1-16(17-7-5-4-6-8-17)24-15-22-14-18(24)19(25)13-21(20(26)27-3)9-11-23(2)12-10-21/h4-8,14-16H,9-13H2,1-3H3/t16-/m1/s1
InChIKeyGVUQETSMTQEEBO-MRXNPFEDSA-N
MW369.47 g/mol
LogP2.95
Rot. Bonds6

About methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate

methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate (PubChem CID 118246249) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate
PubChem CID118246249
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namemethyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CC(=O)c2cncn2[C@H](C)c2ccccc2)CCN(C)CC1
InChIInChI=1S/C21H27N3O3/c1-16(17-7-5-4-6-8-17)24-15-22-14-18(24)19(25)13-21(20(26)27-3)9-11-23(2)12-10-21/h4-8,14-16H,9-13H2,1-3H3/t16-/m1/s1
InChIKeyGVUQETSMTQEEBO-MRXNPFEDSA-N
XLogP2.95
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate (CID 118246249) is methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate is COC(=O)C1(CC(=O)c2cncn2[C@H](C)c2ccccc2)CCN(C)CC1.
What is the InChIKey of methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate?
The InChIKey is GVUQETSMTQEEBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16(17-7-5-4-6-8-17)24-15-22-14-18(24)19(25)13-21(20(26)27-3)9-11-23(2)12-10-21/h4-8,14-16H,9-13H2,1-3H3/t16-/m1/s1.
What are the key properties of methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate?
methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[2-oxo-2-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 118246249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).