ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate

C23H27FN4O3 — CID 95853664

IUPACethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cc(-c3ccccc3F)no2)CCCN(Cc2cncn2C)C1
InChIInChI=1S/C23H27FN4O3/c1-3-30-22(29)23(9-6-10-28(15-23)14-17-13-25-16-27(17)2)12-18-11-21(26-31-18)19-7-4-5-8-20(19)24/h4-5,7-8,11,13,16H,3,6,9-10,12,14-15H2,1-2H3/t23-/m0/s1
InChIKeyNSPXIUPCBUGFHF-QHCPKHFHSA-N
MW426.49 g/mol
LogP3.60
Rot. Bonds7

About ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate (PubChem CID 95853664) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate
PubChem CID95853664
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Nameethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cc(-c3ccccc3F)no2)CCCN(Cc2cncn2C)C1
InChIInChI=1S/C23H27FN4O3/c1-3-30-22(29)23(9-6-10-28(15-23)14-17-13-25-16-27(17)2)12-18-11-21(26-31-18)19-7-4-5-8-20(19)24/h4-5,7-8,11,13,16H,3,6,9-10,12,14-15H2,1-2H3/t23-/m0/s1
InChIKeyNSPXIUPCBUGFHF-QHCPKHFHSA-N
XLogP3.60
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(cyclopropanecarbonyl)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110234225
ethyl 3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110242675
ethyl (3S)-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 95853676
ethyl (3S)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 95853666
ethyl 4-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 92592926
ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 95853716
ethyl 3-[[3-(2-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110242680
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 42286753
ethyl (3S)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxylate
CID 92592791
ethyl (3R)-1-(cyclopentanecarbonyl)-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 95853755
ethyl 1-[(4-hydroxyphenyl)methyl]-4-[[3-(2-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 95853601
ethyl (3R)-1-(cyclopropanecarbonyl)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 95853777

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate (CID 95853664) is ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2cc(-c3ccccc3F)no2)CCCN(Cc2cncn2C)C1.
What is the InChIKey of ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate?
The InChIKey is NSPXIUPCBUGFHF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-3-30-22(29)23(9-6-10-28(15-23)14-17-13-25-16-27(17)2)12-18-11-21(26-31-18)19-7-4-5-8-20(19)24/h4-5,7-8,11,13,16H,3,6,9-10,12,14-15H2,1-2H3/t23-/m0/s1.
What are the key properties of ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-[(3-methylimidazol-4-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 95853664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).