tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate

C13H24N2O5S — CID 81000032

IUPACtert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate
SMILESC[C@@H](NC(=O)C1CCCN1S(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5S/c1-9(12(17)20-13(2,3)4)14-11(16)10-7-6-8-15(10)21(5,18)19/h9-10H,6-8H2,1-5H3,(H,14,16)/t9-,10?/m1/s1
InChIKeyOYJLWEYIQJENJF-YHMJZVADSA-N
MW320.41 g/mol
LogP0.26
Rot. Bonds4

About tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate

tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate (PubChem CID 81000032) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate
PubChem CID81000032
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Nametert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate
SMILESC[C@@H](NC(=O)C1CCCN1S(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O5S/c1-9(12(17)20-13(2,3)4)14-11(16)10-7-6-8-15(10)21(5,18)19/h9-10H,6-8H2,1-5H3,(H,14,16)/t9-,10?/m1/s1
InChIKeyOYJLWEYIQJENJF-YHMJZVADSA-N
XLogP0.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methylsulfonyl-N-propan-2-yloxypyrrolidine-2-carboxamide
CID 154860289
tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 81004587
(2R)-N-[(2R)-1-methoxypropan-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 95129913
methyl 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoate
CID 43423217
1-methylsulfonyl-N-pentan-3-ylpyrrolidine-2-carboxamide
CID 134050674
tert-butyl (2R)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 75467174
N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 110280182
N-(1,3-dihydroxypropan-2-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 65309919
methyl 3-hydroxy-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoate
CID 43423256
N-(2-methylpropoxy)-1-methylsulfonylpiperidine-2-carboxamide
CID 115410256
N-(cyclopropylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 47158071
N-(3-methyl-2-propan-2-ylbutyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 102915113

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate (CID 81000032) is tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate is C[C@@H](NC(=O)C1CCCN1S(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate?
The InChIKey is OYJLWEYIQJENJF-YHMJZVADSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-9(12(17)20-13(2,3)4)14-11(16)10-7-6-8-15(10)21(5,18)19/h9-10H,6-8H2,1-5H3,(H,14,16)/t9-,10?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate?
tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate has a molecular weight of 320.41 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 81000032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).