4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole

C13H19ClN2O4S — CID 99793095

IUPAC4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole
SMILESC=C(Cl)CS(=O)(=O)N1CC[C@@H](OCc2c(C)noc2C)C1
InChIInChI=1S/C13H19ClN2O4S/c1-9(14)8-21(17,18)16-5-4-12(6-16)19-7-13-10(2)15-20-11(13)3/h12H,1,4-8H2,2-3H3/t12-/m1/s1
InChIKeyZKPHKWWOGDHMDH-GFCCVEGCSA-N
MW334.83 g/mol
LogP1.96
Rot. Bonds6

About 4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole

4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 99793095) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is 4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID99793095
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Name4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole
SMILESC=C(Cl)CS(=O)(=O)N1CC[C@@H](OCc2c(C)noc2C)C1
InChIInChI=1S/C13H19ClN2O4S/c1-9(14)8-21(17,18)16-5-4-12(6-16)19-7-13-10(2)15-20-11(13)3/h12H,1,4-8H2,2-3H3/t12-/m1/s1
InChIKeyZKPHKWWOGDHMDH-GFCCVEGCSA-N
XLogP1.96
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

5-[(3R)-1-(2-chloroprop-2-enylsulfonyl)piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 97339761
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 121197474
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1-propylsulfonylpiperidin-4-yl)benzamide
CID 46456125
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 91910350
3,5-dimethyl-4-[[4-(3-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
CID 42960083
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-propylsulfonylpiperidin-4-amine
CID 43748006
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylsulfonylpiperidin-3-yl)propanamide
CID 47909658
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 35743315
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-methylpiperazine-1-sulfonamide
CID 146122605
3-(cyclopropylmethoxy)-1-ethylsulfonylpyrrolidine
CID 121197695
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-methylpiperidin-1-yl)acetate
CID 71846944
2-(3-methoxypyrrolidin-1-yl)sulfonylacetic acid
CID 103531325

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole (CID 99793095) is 4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole is C=C(Cl)CS(=O)(=O)N1CC[C@@H](OCc2c(C)noc2C)C1.
What is the InChIKey of 4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ZKPHKWWOGDHMDH-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19ClN2O4S/c1-9(14)8-21(17,18)16-5-4-12(6-16)19-7-13-10(2)15-20-11(13)3/h12H,1,4-8H2,2-3H3/t12-/m1/s1.
What are the key properties of 4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole?
4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 334.83 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(2-chloroprop-2-enylsulfonyl)pyrrolidin-3-yl]oxymethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 99793095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).