3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole

C15H18N2O4S — CID 97306613

IUPAC3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
SMILESC=CCO[C@@H]1CCN(S(=O)(=O)Cc2noc3ccccc23)C1
InChIInChI=1S/C15H18N2O4S/c1-2-9-20-12-7-8-17(10-12)22(18,19)11-14-13-5-3-4-6-15(13)21-16-14/h2-6,12H,1,7-11H2/t12-/m1/s1
InChIKeyHSIUEOQJQSWESP-GFCCVEGCSA-N
MW322.39 g/mol
LogP1.93
Rot. Bonds6

About 3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole

3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole (PubChem CID 97306613) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
PubChem CID97306613
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
SMILESC=CCO[C@@H]1CCN(S(=O)(=O)Cc2noc3ccccc23)C1
InChIInChI=1S/C15H18N2O4S/c1-2-9-20-12-7-8-17(10-12)22(18,19)11-14-13-5-3-4-6-15(13)21-16-14/h2-6,12H,1,7-11H2/t12-/m1/s1
InChIKeyHSIUEOQJQSWESP-GFCCVEGCSA-N
XLogP1.93
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124829189
3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 126946494
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
3-[[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 121163472
N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
CID 126887251
3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90629996

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
The IUPAC name of 3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole (CID 97306613) is 3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole is C=CCO[C@@H]1CCN(S(=O)(=O)Cc2noc3ccccc23)C1.
What is the InChIKey of 3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
The InChIKey is HSIUEOQJQSWESP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-2-9-20-12-7-8-17(10-12)22(18,19)11-14-13-5-3-4-6-15(13)21-16-14/h2-6,12H,1,7-11H2/t12-/m1/s1.
What are the key properties of 3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole has a molecular weight of 322.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole is sourced from PubChem (CID 97306613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).