(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine

C12H21N3O3S — CID 72839592

IUPAC(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine
SMILESCCC[C@H]1CN(S(=O)(=O)c2c(C)noc2C)C[C@@H]1N
InChIInChI=1S/C12H21N3O3S/c1-4-5-10-6-15(7-11(10)13)19(16,17)12-8(2)14-18-9(12)3/h10-11H,4-7,13H2,1-3H3/t10-,11-/m0/s1
InChIKeyBYFPKYCTIZDAIJ-QWRGUYRKSA-N
MW287.39 g/mol
LogP1.04
Rot. Bonds4

About (3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine

(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine (PubChem CID 72839592) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is (3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine
PubChem CID72839592
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine
SMILESCCC[C@H]1CN(S(=O)(=O)c2c(C)noc2C)C[C@@H]1N
InChIInChI=1S/C12H21N3O3S/c1-4-5-10-6-15(7-11(10)13)19(16,17)12-8(2)14-18-9(12)3/h10-11H,4-7,13H2,1-3H3/t10-,11-/m0/s1
InChIKeyBYFPKYCTIZDAIJ-QWRGUYRKSA-N
XLogP1.04
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine (CID 72839592) is (3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine is CCC[C@H]1CN(S(=O)(=O)c2c(C)noc2C)C[C@@H]1N.
What is the InChIKey of (3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine?
The InChIKey is BYFPKYCTIZDAIJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-4-5-10-6-15(7-11(10)13)19(16,17)12-8(2)14-18-9(12)3/h10-11H,4-7,13H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine?
(3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine has a molecular weight of 287.39 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine is sourced from PubChem (CID 72839592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).