1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one

C16H26N2O4S — CID 97417122

IUPAC1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CC[C@@H](S(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C16H26N2O4S/c1-11-14(12(2)22-17-11)6-7-15(19)18-9-8-13(10-18)23(20,21)16(3,4)5/h13H,6-10H2,1-5H3/t13-/m1/s1
InChIKeyPYHOANAIGWPYCJ-CYBMUJFWSA-N
MW342.46 g/mol
LogP2.04
Rot. Bonds4

About 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one

1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one (PubChem CID 97417122) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
PubChem CID97417122
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CC[C@@H](S(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C16H26N2O4S/c1-11-14(12(2)22-17-11)6-7-15(19)18-9-8-13(10-18)23(20,21)16(3,4)5/h13H,6-10H2,1-5H3/t13-/m1/s1
InChIKeyPYHOANAIGWPYCJ-CYBMUJFWSA-N
XLogP2.04
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 121197474
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 127246669
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81209406
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 97427256
3-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159876
1-acetyl-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 110107423
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
CID 70754765
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 134000213
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]propan-1-one
CID 91627457
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]propan-1-one
CID 100756540
1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 124891839

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one (CID 97417122) is 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one is Cc1noc(C)c1CCC(=O)N1CC[C@@H](S(=O)(=O)C(C)(C)C)C1.
What is the InChIKey of 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The InChIKey is PYHOANAIGWPYCJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-11-14(12(2)22-17-11)6-7-15(19)18-9-8-13(10-18)23(20,21)16(3,4)5/h13H,6-10H2,1-5H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one has a molecular weight of 342.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one is sourced from PubChem (CID 97417122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).