ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

C22H31N3O3 — CID 42460285

IUPACethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2cnn(CC)c2)C1
InChIInChI=1S/C22H31N3O3/c1-3-25-17-19(15-23-25)16-24-13-8-11-22(18-24,21(26)27-4-2)12-14-28-20-9-6-5-7-10-20/h5-7,9-10,15,17H,3-4,8,11-14,16,18H2,1-2H3/t22-/m0/s1
InChIKeyROAWKXSUXRAJCX-QFIPXVFZSA-N
MW385.51 g/mol
LogP3.52
Rot. Bonds9

About ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate (PubChem CID 42460285) 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-(2-phenoxyethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
PubChem CID42460285
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nameethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2cnn(CC)c2)C1
InChIInChI=1S/C22H31N3O3/c1-3-25-17-19(15-23-25)16-24-13-8-11-22(18-24,21(26)27-4-2)12-14-28-20-9-6-5-7-10-20/h5-7,9-10,15,17H,3-4,8,11-14,16,18H2,1-2H3/t22-/m0/s1
InChIKeyROAWKXSUXRAJCX-QFIPXVFZSA-N
XLogP3.52
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 26329598
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 42217106
ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45197896
ethyl 4-(2-phenoxyethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylate
CID 25454150
ethyl 1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45183806
ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
CID 26408612
ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42311023
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42345116
ethyl 3-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 45180720
ethyl (3R)-3-(2-phenoxyethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 42212234
ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 42291340

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate (CID 42460285) is ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2cnn(CC)c2)C1.
What is the InChIKey of ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The InChIKey is ROAWKXSUXRAJCX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-25-17-19(15-23-25)16-24-13-8-11-22(18-24,21(26)27-4-2)12-14-28-20-9-6-5-7-10-20/h5-7,9-10,15,17H,3-4,8,11-14,16,18H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate?
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 3.52, 9 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-(2-phenoxyethyl)piperidine-3-carboxylate is sourced from PubChem (CID 42460285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).