ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate

C19H27NO7S — CID 7216377

IUPACethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)C[C@H]1CCCO1
InChIInChI=1S/C19H27NO7S/c1-3-25-19(22)11-10-18(21)20(14-17-5-4-12-26-17)13-15-6-8-16(9-7-15)27-28(2,23)24/h6-9,17H,3-5,10-14H2,1-2H3/t17-/m1/s1
InChIKeyCEPRNCJYNFBQNJ-QGZVFWFLSA-N
MW413.49 g/mol
LogP1.88
Rot. Bonds10

About ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate

ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate (PubChem CID 7216377) has the molecular formula C19H27NO7S and a molecular weight of 413.49 g/mol. Its IUPAC name is ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate
PubChem CID7216377
Molecular FormulaC19H27NO7S
Molecular Weight413.49 g/mol
Exact Mass413.15
IUPAC Nameethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)C[C@H]1CCCO1
InChIInChI=1S/C19H27NO7S/c1-3-25-19(22)11-10-18(21)20(14-17-5-4-12-26-17)13-15-6-8-16(9-7-15)27-28(2,23)24/h6-9,17H,3-5,10-14H2,1-2H3/t17-/m1/s1
InChIKeyCEPRNCJYNFBQNJ-QGZVFWFLSA-N
XLogP1.88
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7414570
[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3982068
[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 4019378
[4-[[[(2S)-oxolan-2-yl]methyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283238
[4-[[[(2R)-oxolan-2-yl]methyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283239
[4-[[(3-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3364306
[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7482553
[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7287996
[4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3340950
4-amino-N-benzyl-N-(oxolan-2-ylmethyl)pentanamide
CID 120561181
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276
3-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide;hydrochloride
CID 119302483

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate (CID 7216377) is ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)C[C@H]1CCCO1.
What is the InChIKey of ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate?
The InChIKey is CEPRNCJYNFBQNJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27NO7S/c1-3-25-19(22)11-10-18(21)20(14-17-5-4-12-26-17)13-15-6-8-16(9-7-15)27-28(2,23)24/h6-9,17H,3-5,10-14H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate?
ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate has a molecular weight of 413.49 g/mol, XLogP of 1.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 7216377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).