methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate

C18H27NO4S — CID 101353972

IUPACmethyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C18H27NO4S/c1-13(2)17-11-15(12-18(20)23-4)9-10-19(17)24(21,22)16-7-5-14(3)6-8-16/h5-8,13,15,17H,9-12H2,1-4H3/t15-,17+/m0/s1
InChIKeyBMPYBABZCNADGE-DOTOQJQBSA-N
MW353.48 g/mol
LogP2.98
Rot. Bonds5

About methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate

methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate (PubChem CID 101353972) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
PubChem CID101353972
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Namemethyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C18H27NO4S/c1-13(2)17-11-15(12-18(20)23-4)9-10-19(17)24(21,22)16-7-5-14(3)6-8-16/h5-8,13,15,17H,9-12H2,1-4H3/t15-,17+/m0/s1
InChIKeyBMPYBABZCNADGE-DOTOQJQBSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 101233883
methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 138958146
(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
CID 141194551
methyl 2-[3-[(S)-hydroxy(iodo)methyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122678245
methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122669633
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980816
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 134859032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate (CID 101353972) is methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate is COC(=O)C[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H](C(C)C)C1.
What is the InChIKey of methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate?
The InChIKey is BMPYBABZCNADGE-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-13(2)17-11-15(12-18(20)23-4)9-10-19(17)24(21,22)16-7-5-14(3)6-8-16/h5-8,13,15,17H,9-12H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate?
methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate has a molecular weight of 353.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate is sourced from PubChem (CID 101353972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).