ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate

C22H26N2O4 — CID 25371387

IUPACethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C22H26N2O4/c1-3-28-21(26)22(15-17-6-4-7-19(14-17)27-2)10-5-13-24(16-22)20(25)18-8-11-23-12-9-18/h4,6-9,11-12,14H,3,5,10,13,15-16H2,1-2H3/t22-/m0/s1
InChIKeyNCCRIOFHGLGVNP-QFIPXVFZSA-N
MW382.46 g/mol
LogP3.12
Rot. Bonds6

About ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate

ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate (PubChem CID 25371387) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
PubChem CID25371387
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C22H26N2O4/c1-3-28-21(26)22(15-17-6-4-7-19(14-17)27-2)10-5-13-24(16-22)20(25)18-8-11-23-12-9-18/h4,6-9,11-12,14H,3,5,10,13,15-16H2,1-2H3/t22-/m0/s1
InChIKeyNCCRIOFHGLGVNP-QFIPXVFZSA-N
XLogP3.12
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 45181438
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 25279953
ethyl (3R)-1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42095434
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 25370338
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 25370341
ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25291959
1-(3-methoxybenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232160
ethyl 1-[2-(2-methoxyphenoxy)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 45201961
ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
CID 45180380
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(quinoxaline-6-carbonyl)piperidine-3-carboxylate
CID 42358347
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42345116

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate (CID 25371387) is ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(C(=O)c2ccncc2)C1.
What is the InChIKey of ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is NCCRIOFHGLGVNP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-28-21(26)22(15-17-6-4-7-19(14-17)27-2)10-5-13-24(16-22)20(25)18-8-11-23-12-9-18/h4,6-9,11-12,14H,3,5,10,13,15-16H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate?
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 25371387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).