benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate

C15H21NO4S — CID 134403373

IUPACbenzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate
SMILESCC(C)(CNS(=O)(=O)C1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4S/c1-15(2,11-16-21(18,19)13-8-9-13)14(17)20-10-12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3
InChIKeyYISBQGNWVNLAJT-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.84
Rot. Bonds7

About benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate

benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate (PubChem CID 134403373) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate
PubChem CID134403373
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namebenzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate
SMILESCC(C)(CNS(=O)(=O)C1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4S/c1-15(2,11-16-21(18,19)13-8-9-13)14(17)20-10-12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3
InChIKeyYISBQGNWVNLAJT-UHFFFAOYSA-N
XLogP1.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl N-cyclohexylsulfonylcarbamate
CID 122231428
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
CID 175180069
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987
benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride
CID 68584094

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate?
The IUPAC name of benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate (CID 134403373) is benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate.
What is the SMILES notation for benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate?
The canonical SMILES for benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate is CC(C)(CNS(=O)(=O)C1CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate?
The InChIKey is YISBQGNWVNLAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,11-16-21(18,19)13-8-9-13)14(17)20-10-12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3.
What are the key properties of benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate?
benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate has a molecular weight of 311.40 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(cyclopropylsulfonylamino)-2,2-dimethylpropanoate is sourced from PubChem (CID 134403373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).