ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

C22H31N3O3 — CID 42217106

IUPACethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(Cc2cnn(CC)c2)C1
InChIInChI=1S/C22H31N3O3/c1-4-25-16-19(14-23-25)15-24-11-7-10-22(17-24,21(26)28-5-2)13-18-8-6-9-20(12-18)27-3/h6,8-9,12,14,16H,4-5,7,10-11,13,15,17H2,1-3H3/t22-/m0/s1
InChIKeyMOBLMIUWSGFGNN-QFIPXVFZSA-N
MW385.51 g/mol
LogP3.30
Rot. Bonds8

About ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 42217106) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID42217106
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nameethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(Cc2cnn(CC)c2)C1
InChIInChI=1S/C22H31N3O3/c1-4-25-16-19(14-23-25)15-24-11-7-10-22(17-24,21(26)28-5-2)13-18-8-6-9-20(12-18)27-3/h6,8-9,12,14,16H,4-5,7,10-11,13,15,17H2,1-3H3/t22-/m0/s1
InChIKeyMOBLMIUWSGFGNN-QFIPXVFZSA-N
XLogP3.30
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42345116
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42460285
ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
CID 45180380
ethyl 1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 45195623
ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 25453470
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate
CID 25371111
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 25371387
ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-propan-2-ylpyrazolidin-3-yl)methyl]piperidine-3-carboxylate
CID 74441655
ethyl (3R)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 25279953
ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate
CID 26411319
ethyl 3-[(3-methoxyphenyl)methyl]-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 45181438

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (CID 42217106) is ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(Cc2cnn(CC)c2)C1.
What is the InChIKey of ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is MOBLMIUWSGFGNN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-25-16-19(14-23-25)15-24-11-7-10-22(17-24,21(26)28-5-2)13-18-8-6-9-20(12-18)27-3/h6,8-9,12,14,16H,4-5,7,10-11,13,15,17H2,1-3H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 42217106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).