ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

C22H27NO5 — CID 42516014

IUPACethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2ccc(OC)o2)C1
InChIInChI=1S/C22H27NO5/c1-3-27-21(25)22(14-12-17-8-5-4-6-9-17)13-7-15-23(16-22)20(24)18-10-11-19(26-2)28-18/h4-6,8-11H,3,7,12-16H2,1-2H3/t22-/m1/s1
InChIKeyNDWVXMYTZPQTSC-JOCHJYFZSA-N
MW385.46 g/mol
LogP3.71
Rot. Bonds7

About ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate (PubChem CID 42516014) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
PubChem CID42516014
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nameethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2ccc(OC)o2)C1
InChIInChI=1S/C22H27NO5/c1-3-27-21(25)22(14-12-17-8-5-4-6-9-17)13-7-15-23(16-22)20(24)18-10-11-19(26-2)28-18/h4-6,8-11H,3,7,12-16H2,1-2H3/t22-/m1/s1
InChIKeyNDWVXMYTZPQTSC-JOCHJYFZSA-N
XLogP3.71
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(5-methoxyfuran-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 42527197
ethyl (3R)-1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25384392
ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 25476752
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 26334422
ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 45245881
ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241636
[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-(5-methoxyfuran-2-yl)methanone
CID 24793137
ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
CID 45204825
ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25461159
ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42115031

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate (CID 42516014) is ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(CCc2ccccc2)CCCN(C(=O)c2ccc(OC)o2)C1.
What is the InChIKey of ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate?
The InChIKey is NDWVXMYTZPQTSC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27NO5/c1-3-27-21(25)22(14-12-17-8-5-4-6-9-17)13-7-15-23(16-22)20(24)18-10-11-19(26-2)28-18/h4-6,8-11H,3,7,12-16H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate?
ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate is sourced from PubChem (CID 42516014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).