(3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one

C22H31N3O3 — CID 7327453

IUPAC(3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCOc1cccc(-c2noc([C@H]3CCCN3C(=O)C[C@@H](C)CC(C)(C)C)n2)c1
InChIInChI=1S/C22H31N3O3/c1-15(14-22(2,3)4)12-19(26)25-11-7-10-18(25)21-23-20(24-28-21)16-8-6-9-17(13-16)27-5/h6,8-9,13,15,18H,7,10-12,14H2,1-5H3/t15-,18-/m1/s1
InChIKeyGRMVNOKQKRGLPV-CRAIPNDOSA-N
MW385.51 g/mol
LogP4.87
Rot. Bonds6

About (3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one

(3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 7327453) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID7327453
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCOc1cccc(-c2noc([C@H]3CCCN3C(=O)C[C@@H](C)CC(C)(C)C)n2)c1
InChIInChI=1S/C22H31N3O3/c1-15(14-22(2,3)4)12-19(26)25-11-7-10-18(25)21-23-20(24-28-21)16-8-6-9-17(13-16)27-5/h6,8-9,13,15,18H,7,10-12,14H2,1-5H3/t15-,18-/m1/s1
InChIKeyGRMVNOKQKRGLPV-CRAIPNDOSA-N
XLogP4.87
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 3903345
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 5041524
2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 7360540
1-[(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 7356627
3-(3-methoxyphenyl)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 53206140
(2R)-N-tert-butyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7238978
N-cyclopentyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039423
(2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone
CID 7249274
furan-2-yl-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 42765347
(3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 3931126
(3R)-1-[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 7297202
[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 53039270

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of (3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one (CID 7327453) is (3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one is COc1cccc(-c2noc([C@H]3CCCN3C(=O)C[C@@H](C)CC(C)(C)C)n2)c1.
What is the InChIKey of (3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is GRMVNOKQKRGLPV-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-15(14-22(2,3)4)12-19(26)25-11-7-10-18(25)21-23-20(24-28-21)16-8-6-9-17(13-16)27-5/h6,8-9,13,15,18H,7,10-12,14H2,1-5H3/t15-,18-/m1/s1.
What are the key properties of (3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one?
(3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 385.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 7327453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).