ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate

C17H27N3O3S — CID 42308985

IUPACethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCOC)CCCN(Cc2cnc(SC)nc2)C1
InChIInChI=1S/C17H27N3O3S/c1-4-23-15(21)17(7-9-22-2)6-5-8-20(13-17)12-14-10-18-16(24-3)19-11-14/h10-11H,4-9,12-13H2,1-3H3/t17-/m0/s1
InChIKeyNIEZHTBCPNSEHA-KRWDZBQOSA-N
MW353.49 g/mol
LogP2.38
Rot. Bonds8

About ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate (PubChem CID 42308985) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
PubChem CID42308985
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Nameethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCOC)CCCN(Cc2cnc(SC)nc2)C1
InChIInChI=1S/C17H27N3O3S/c1-4-23-15(21)17(7-9-22-2)6-5-8-20(13-17)12-14-10-18-16(24-3)19-11-14/h10-11H,4-9,12-13H2,1-3H3/t17-/m0/s1
InChIKeyNIEZHTBCPNSEHA-KRWDZBQOSA-N
XLogP2.38
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate
CID 45212007
Ethyl 3-(2-methoxyethyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinecarboxylate
CID 45239974
Ethyl 1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylate
CID 63205771
Ethane;ethyl 2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]acetate
CID 171629434
ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[(2S)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 28079408
ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylate
CID 28079410
ethyl (3R)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
CID 42308978
1-(5-Methylpyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid
CID 55161078
1-(5-Ethylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 56869620
3-Ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 63207958
3-(2-Methoxyethyl)-1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-3-piperidinecarboxylic acid
CID 72847501
3-(2-Methoxyethyl)-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3-piperidinecarboxylic acid
CID 72850465

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate (CID 42308985) is ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(CCOC)CCCN(Cc2cnc(SC)nc2)C1.
What is the InChIKey of ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate?
The InChIKey is NIEZHTBCPNSEHA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-4-23-15(21)17(7-9-22-2)6-5-8-20(13-17)12-14-10-18-16(24-3)19-11-14/h10-11H,4-9,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-methoxyethyl)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 42308985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).