ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate

C20H24FN3O3 — CID 42095294

IUPACethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)Cn2ccnc2)C1
InChIInChI=1S/C20H24FN3O3/c1-2-27-19(26)20(12-16-6-3-4-7-17(16)21)8-5-10-24(14-20)18(25)13-23-11-9-22-15-23/h3-4,6-7,9,11,15H,2,5,8,10,12-14H2,1H3/t20-/m0/s1
InChIKeyHNAKGSHEJZRYEM-FQEVSTJZSA-N
MW373.43 g/mol
LogP2.44
Rot. Bonds6

About ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate

ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate (PubChem CID 42095294) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate
PubChem CID42095294
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Nameethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)Cn2ccnc2)C1
InChIInChI=1S/C20H24FN3O3/c1-2-27-19(26)20(12-16-6-3-4-7-17(16)21)8-5-10-24(14-20)18(25)13-23-11-9-22-15-23/h3-4,6-7,9,11,15H,2,5,8,10,12-14H2,1H3/t20-/m0/s1
InChIKeyHNAKGSHEJZRYEM-FQEVSTJZSA-N
XLogP2.44
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 42594729
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
CID 42594730
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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate (CID 42095294) is ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)Cn2ccnc2)C1.
What is the InChIKey of ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate?
The InChIKey is HNAKGSHEJZRYEM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-2-27-19(26)20(12-16-6-3-4-7-17(16)21)8-5-10-24(14-20)18(25)13-23-11-9-22-15-23/h3-4,6-7,9,11,15H,2,5,8,10,12-14H2,1H3/t20-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate?
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 42095294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).