3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone

C19H22N2O4 — CID 135092454

IUPAC3,4-dihydro-2H-chromen-6-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)c3ccc4c(c3)CCCO4)C[C@H]2O)on1
InChIInChI=1S/C19H22N2O4/c1-12-7-16(25-20-12)9-15-10-21(11-17(15)22)19(23)14-4-5-18-13(8-14)3-2-6-24-18/h4-5,7-8,15,17,22H,2-3,6,9-11H2,1H3/t15-,17-/m1/s1
InChIKeyDCGAZKALGULWEL-NVXWUHKLSA-N
MW342.40 g/mol
LogP1.98
Rot. Bonds3

About 3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone

3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 135092454) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID135092454
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3,4-dihydro-2H-chromen-6-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)c3ccc4c(c3)CCCO4)C[C@H]2O)on1
InChIInChI=1S/C19H22N2O4/c1-12-7-16(25-20-12)9-15-10-21(11-17(15)22)19(23)14-4-5-18-13(8-14)3-2-6-24-18/h4-5,7-8,15,17,22H,2-3,6,9-11H2,1H3/t15-,17-/m1/s1
InChIKeyDCGAZKALGULWEL-NVXWUHKLSA-N
XLogP1.98
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 135091669
5-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 135093330
1-[4-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 135117926
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
1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 135114259
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 155503912
(5-fluoro-3-pyridinyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135120323
(3-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134712194
[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 135096801
(5-chloro-2-methylphenyl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134698089
(4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 135113701
(2,4-difluorophenyl)-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134699567

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone (CID 135092454) is 3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-chromen-6-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)c3ccc4c(c3)CCCO4)C[C@H]2O)on1.
What is the InChIKey of 3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is DCGAZKALGULWEL-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12-7-16(25-20-12)9-15-10-21(11-17(15)22)19(23)14-4-5-18-13(8-14)3-2-6-24-18/h4-5,7-8,15,17,22H,2-3,6,9-11H2,1H3/t15-,17-/m1/s1.
What are the key properties of 3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone?
3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 342.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-6-yl-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135092454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).