methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate

C19H24O5S — CID 130207835

IUPACmethyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
SMILESCOC(=O)C(C)(CCc1ccc(C#C[C@H]2CC2CO)cc1)S(C)(=O)=O
InChIInChI=1S/C19H24O5S/c1-19(18(21)24-2,25(3,22)23)11-10-15-6-4-14(5-7-15)8-9-16-12-17(16)13-20/h4-7,16-17,20H,10-13H2,1-3H3/t16-,17?,19?/m0/s1
InChIKeyFLYMLUQNPZSRBS-MUYFXNHWSA-N
MW364.46 g/mol
LogP1.58
Rot. Bonds6

About methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate

methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate (PubChem CID 130207835) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
PubChem CID130207835
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Namemethyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
SMILESCOC(=O)C(C)(CCc1ccc(C#C[C@H]2CC2CO)cc1)S(C)(=O)=O
InChIInChI=1S/C19H24O5S/c1-19(18(21)24-2,25(3,22)23)11-10-15-6-4-14(5-7-15)8-9-16-12-17(16)13-20/h4-7,16-17,20H,10-13H2,1-3H3/t16-,17?,19?/m0/s1
InChIKeyFLYMLUQNPZSRBS-MUYFXNHWSA-N
XLogP1.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
CID 160707792
methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate
CID 118659596
methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate
CID 56951132
4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid
CID 71005818
[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol
CID 130933297
N-hydroxy-4-[4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 118659516
N-hydroxy-4-(4-methoxyphenyl)-2-methyl-2-methylsulfonylbutanamide
CID 56951127
methyl (2S)-3-amino-2-[[6-[2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate
CID 118659618
methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate
CID 134394672
ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate
CID 121392911
methyl (2S)-2-[[4-[4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70983165
3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one
CID 122450310

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate (CID 130207835) is methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate is COC(=O)C(C)(CCc1ccc(C#C[C@H]2CC2CO)cc1)S(C)(=O)=O.
What is the InChIKey of methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is FLYMLUQNPZSRBS-MUYFXNHWSA-N. The full InChI is InChI=1S/C19H24O5S/c1-19(18(21)24-2,25(3,22)23)11-10-15-6-4-14(5-7-15)8-9-16-12-17(16)13-20/h4-7,16-17,20H,10-13H2,1-3H3/t16-,17?,19?/m0/s1.
What are the key properties of methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate?
methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 364.46 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 130207835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).