(3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone

C14H15ClN2O3S — CID 134712194

IUPAC(3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C[C@@H]2CN(C(=O)c3sccc3Cl)C[C@H]2O)on1
InChIInChI=1S/C14H15ClN2O3S/c1-8-4-10(20-16-8)5-9-6-17(7-12(9)18)14(19)13-11(15)2-3-21-13/h2-4,9,12,18H,5-7H2,1H3/t9-,12-/m1/s1
InChIKeyWYKXDEMVQNGSRY-BXKDBHETSA-N
MW326.81 g/mol
LogP2.37
Rot. Bonds3

About (3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone

(3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 134712194) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID134712194
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name(3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C[C@@H]2CN(C(=O)c3sccc3Cl)C[C@H]2O)on1
InChIInChI=1S/C14H15ClN2O3S/c1-8-4-10(20-16-8)5-9-6-17(7-12(9)18)14(19)13-11(15)2-3-21-13/h2-4,9,12,18H,5-7H2,1H3/t9-,12-/m1/s1
InChIKeyWYKXDEMVQNGSRY-BXKDBHETSA-N
XLogP2.37
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134703787
(5-chloro-2-methylphenyl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134698089
(5-chloro-2-fluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134708385
(5-ethylthiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135098472
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 135091669
1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 135114259
2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135111947
(3-chlorothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671123
(2,4-difluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134699567
2-amino-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 154915545
(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135118591
5-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 135093330

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone (CID 134712194) is (3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone is Cc1cc(C[C@@H]2CN(C(=O)c3sccc3Cl)C[C@H]2O)on1.
What is the InChIKey of (3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is WYKXDEMVQNGSRY-BXKDBHETSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-8-4-10(20-16-8)5-9-6-17(7-12(9)18)14(19)13-11(15)2-3-21-13/h2-4,9,12,18H,5-7H2,1H3/t9-,12-/m1/s1.
What are the key properties of (3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone?
(3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 326.81 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134712194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).