ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate

C25H30N4O3 — CID 26408612

IUPACethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2cccn2-c2ncccn2)C1
InChIInChI=1S/C25H30N4O3/c1-2-31-23(30)25(13-18-32-22-10-4-3-5-11-22)12-7-16-28(20-25)19-21-9-6-17-29(21)24-26-14-8-15-27-24/h3-6,8-11,14-15,17H,2,7,12-13,16,18-20H2,1H3/t25-/m0/s1
InChIKeyXPKNPRCXNJQSQP-VWLOTQADSA-N
MW434.54 g/mol
LogP3.88
Rot. Bonds9

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

ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 26408612) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
PubChem CID26408612
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Nameethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2cccn2-c2ncccn2)C1
InChIInChI=1S/C25H30N4O3/c1-2-31-23(30)25(13-18-32-22-10-4-3-5-11-22)12-7-16-28(20-25)19-21-9-6-17-29(21)24-26-14-8-15-27-24/h3-6,8-11,14-15,17H,2,7,12-13,16,18-20H2,1H3/t25-/m0/s1
InChIKeyXPKNPRCXNJQSQP-VWLOTQADSA-N
XLogP3.88
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
CID 29022675
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
CID 42209711
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 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45197896
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42460285
ethyl 1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45183806
ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42311023
ethyl 3-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 45180720
ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 42291340
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate
CID 25371111
ethyl (3R)-3-(2-phenoxyethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 42212234

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate (CID 26408612) is ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2cccn2-c2ncccn2)C1.
What is the InChIKey of ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is XPKNPRCXNJQSQP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-2-31-23(30)25(13-18-32-22-10-4-3-5-11-22)12-7-16-28(20-25)19-21-9-6-17-29(21)24-26-14-8-15-27-24/h3-6,8-11,14-15,17H,2,7,12-13,16,18-20H2,1H3/t25-/m0/s1.
What are the key properties of ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 26408612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).