methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate

C19H22ClNO2S — CID 52948378

IUPACmethyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(Cl)s1
InChIInChI=1S/C19H22ClNO2S/c1-23-19(22)18(14-7-3-2-4-8-14)16-9-5-6-12-21(16)13-15-10-11-17(20)24-15/h2-4,7-8,10-11,16,18H,5-6,9,12-13H2,1H3/t16-,18-/m1/s1
InChIKeyFAKYYWUMXNCJOE-SJLPKXTDSA-N
MW363.91 g/mol
LogP4.71
Rot. Bonds5

About methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate

methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate (PubChem CID 52948378) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate
PubChem CID52948378
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Namemethyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate
SMILESCOC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(Cl)s1
InChIInChI=1S/C19H22ClNO2S/c1-23-19(22)18(14-7-3-2-4-8-14)16-9-5-6-12-21(16)13-15-10-11-17(20)24-15/h2-4,7-8,10-11,16,18H,5-6,9,12-13H2,1H3/t16-,18-/m1/s1
InChIKeyFAKYYWUMXNCJOE-SJLPKXTDSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(RS)-Clopidogrel
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(+/-)-threo-N-(3-Methylthiopene)methylphenidate
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3-[4-(5-Chloro-thiophen-2-yl)-phenyl]-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
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Clopidogrel hydrobromide
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(R)-Clopidogrel
CID 667556
Methyl 2-(2-chlorophenyl)-2-(4,4-ditritio-6,7-dihydrothieno[3,2-c]pyridin-5-yl)acetate
CID 71719505
methyl 2-(2-chlorophenyl)-2-(6,6,7,7-tetratritio-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 71720100
Methyl 2-(2-chlorophenyl)-2-(4,4,6,6,7,7-hexatritiothieno[3,2-c]pyridin-5-yl)acetate
CID 71720754
methyl (2S)-2-(2-chlorophenyl)-2-[2-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
CID 132534295

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate (CID 52948378) is methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate is COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(Cl)s1.
What is the InChIKey of methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate?
The InChIKey is FAKYYWUMXNCJOE-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c1-23-19(22)18(14-7-3-2-4-8-14)16-9-5-6-12-21(16)13-15-10-11-17(20)24-15/h2-4,7-8,10-11,16,18H,5-6,9,12-13H2,1H3/t16-,18-/m1/s1.
What are the key properties of methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate?
methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate has a molecular weight of 363.91 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R)-1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-2-phenylacetate is sourced from PubChem (CID 52948378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).