ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

C22H30ClN3O3 — CID 42311023

IUPACethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2c(C)nn(C)c2Cl)C1
InChIInChI=1S/C22H30ClN3O3/c1-4-28-21(27)22(12-14-29-18-9-6-5-7-10-18)11-8-13-26(16-22)15-19-17(2)24-25(3)20(19)23/h5-7,9-10H,4,8,11-16H2,1-3H3/t22-/m0/s1
InChIKeyAGFAQAJHGMIHIO-QFIPXVFZSA-N
MW419.95 g/mol
LogP4.00
Rot. Bonds8

About ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate (PubChem CID 42311023) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
PubChem CID42311023
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Nameethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2c(C)nn(C)c2Cl)C1
InChIInChI=1S/C22H30ClN3O3/c1-4-28-21(27)22(12-14-29-18-9-6-5-7-10-18)11-8-13-26(16-22)15-19-17(2)24-25(3)20(19)23/h5-7,9-10H,4,8,11-16H2,1-3H3/t22-/m0/s1
InChIKeyAGFAQAJHGMIHIO-QFIPXVFZSA-N
XLogP4.00
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 26329598
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141119
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42460285
ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45197896
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 3-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 45180720
ethyl 1-(1-methylpiperidin-4-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45234907
ethyl (3R)-3-(2-phenoxyethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 42212234
ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate
CID 26411319
ethyl (3R)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42245389

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate (CID 42311023) is ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2c(C)nn(C)c2Cl)C1.
What is the InChIKey of ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The InChIKey is AGFAQAJHGMIHIO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-4-28-21(27)22(12-14-29-18-9-6-5-7-10-18)11-8-13-26(16-22)15-19-17(2)24-25(3)20(19)23/h5-7,9-10H,4,8,11-16H2,1-3H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate?
ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate has a molecular weight of 419.95 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate is sourced from PubChem (CID 42311023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).