N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide

C13H21N3O6S — CID 110139646

IUPACN-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCC(C)c1cc(C(=O)N2C[C@@H](O)[C@](O)(CNS(C)(=O)=O)C2)on1
InChIInChI=1S/C13H21N3O6S/c1-8(2)9-4-10(22-15-9)12(18)16-5-11(17)13(19,7-16)6-14-23(3,20)21/h4,8,11,14,17,19H,5-7H2,1-3H3/t11-,13+/m1/s1
InChIKeyCTBHOMOWTSEDRI-YPMHNXCESA-N
MW347.39 g/mol
LogP-1.11
Rot. Bonds5

About N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide

N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide (PubChem CID 110139646) has the molecular formula C13H21N3O6S and a molecular weight of 347.39 g/mol. Its IUPAC name is N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide
PubChem CID110139646
Molecular FormulaC13H21N3O6S
Molecular Weight347.39 g/mol
Exact Mass347.12
IUPAC NameN-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCC(C)c1cc(C(=O)N2C[C@@H](O)[C@](O)(CNS(C)(=O)=O)C2)on1
InChIInChI=1S/C13H21N3O6S/c1-8(2)9-4-10(22-15-9)12(18)16-5-11(17)13(19,7-16)6-14-23(3,20)21/h4,8,11,14,17,19H,5-7H2,1-3H3/t11-,13+/m1/s1
InChIKeyCTBHOMOWTSEDRI-YPMHNXCESA-N
XLogP-1.11
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide (CID 110139646) is N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide is CC(C)c1cc(C(=O)N2C[C@@H](O)[C@](O)(CNS(C)(=O)=O)C2)on1.
What is the InChIKey of N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide?
The InChIKey is CTBHOMOWTSEDRI-YPMHNXCESA-N. The full InChI is InChI=1S/C13H21N3O6S/c1-8(2)9-4-10(22-15-9)12(18)16-5-11(17)13(19,7-16)6-14-23(3,20)21/h4,8,11,14,17,19H,5-7H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide?
N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide has a molecular weight of 347.39 g/mol, XLogP of -1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-3,4-dihydroxy-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)pyrrolidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 110139646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).