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

C14H19N5O4 — CID 157014097

IUPAC[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCOc1nc(C(=O)N2C[C@@H](Cc3cc(C)no3)[C@H](O)C2)nn1C
InChIInChI=1S/C14H19N5O4/c1-8-4-10(23-17-8)5-9-6-19(7-11(9)20)13(21)12-15-14(22-3)18(2)16-12/h4,9,11,20H,5-7H2,1-3H3/t9-,11-/m1/s1
InChIKeyUXBOVUNRXSUOAQ-MWLCHTKSSA-N
MW321.34 g/mol
LogP-0.20
Rot. Bonds4

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

[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone (PubChem CID 157014097) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone
PubChem CID157014097
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone
SMILESCOc1nc(C(=O)N2C[C@@H](Cc3cc(C)no3)[C@H](O)C2)nn1C
InChIInChI=1S/C14H19N5O4/c1-8-4-10(23-17-8)5-9-6-19(7-11(9)20)13(21)12-15-14(22-3)18(2)16-12/h4,9,11,20H,5-7H2,1-3H3/t9-,11-/m1/s1
InChIKeyUXBOVUNRXSUOAQ-MWLCHTKSSA-N
XLogP-0.20
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
5-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 135093330
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 135091669
(5-chloro-2-methylphenyl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134698089
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 155503912
(5-ethylthiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135098472
(5-fluoro-3-pyridinyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135120323
(2,4-difluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134699567
(5-chloro-2-fluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134708385
(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
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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone (CID 157014097) is [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone is COc1nc(C(=O)N2C[C@@H](Cc3cc(C)no3)[C@H](O)C2)nn1C.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is UXBOVUNRXSUOAQ-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-8-4-10(23-17-8)5-9-6-19(7-11(9)20)13(21)12-15-14(22-3)18(2)16-12/h4,9,11,20H,5-7H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone?
[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 321.34 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 157014097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).