ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate

C22H31N3O4 — CID 42197367

IUPACethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCOC)CCCN(Cc2cn[nH]c2-c2ccc(OC)cc2)C1
InChIInChI=1S/C22H31N3O4/c1-4-29-21(26)22(11-13-27-2)10-5-12-25(16-22)15-18-14-23-24-20(18)17-6-8-19(28-3)9-7-17/h6-9,14H,4-5,10-13,15-16H2,1-3H3,(H,23,24)/t22-/m0/s1
InChIKeyRDKCCYUWUVEIKL-QFIPXVFZSA-N
MW401.51 g/mol
LogP3.27
Rot. Bonds9

About ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate

ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate (PubChem CID 42197367) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
PubChem CID42197367
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nameethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCOC)CCCN(Cc2cn[nH]c2-c2ccc(OC)cc2)C1
InChIInChI=1S/C22H31N3O4/c1-4-29-21(26)22(11-13-27-2)10-5-12-25(16-22)15-18-14-23-24-20(18)17-6-8-19(28-3)9-7-17/h6-9,14H,4-5,10-13,15-16H2,1-3H3,(H,23,24)/t22-/m0/s1
InChIKeyRDKCCYUWUVEIKL-QFIPXVFZSA-N
XLogP3.27
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 26329692
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CID 45212947
ethyl 3-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
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CID 74778805
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CID 135106659
ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate (CID 42197367) is ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(CCOC)CCCN(Cc2cn[nH]c2-c2ccc(OC)cc2)C1.
What is the InChIKey of ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate?
The InChIKey is RDKCCYUWUVEIKL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-4-29-21(26)22(11-13-27-2)10-5-12-25(16-22)15-18-14-23-24-20(18)17-6-8-19(28-3)9-7-17/h6-9,14H,4-5,10-13,15-16H2,1-3H3,(H,23,24)/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate?
ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-methoxyethyl)-1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 42197367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).