[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone

C18H23N3O3 — CID 110203009

IUPAC[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCc1noc([C@@H]2CN(C(=O)c3ccc(C(C)C)cc3)C[C@H]2CO)n1
InChIInChI=1S/C18H23N3O3/c1-11(2)13-4-6-14(7-5-13)18(23)21-8-15(10-22)16(9-21)17-19-12(3)20-24-17/h4-7,11,15-16,22H,8-10H2,1-3H3/t15-,16+/m0/s1
InChIKeyVNTQTHWLNZATSW-JKSUJKDBSA-N
MW329.40 g/mol
LogP2.35
Rot. Bonds4

About [(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone

[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 110203009) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone
PubChem CID110203009
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCc1noc([C@@H]2CN(C(=O)c3ccc(C(C)C)cc3)C[C@H]2CO)n1
InChIInChI=1S/C18H23N3O3/c1-11(2)13-4-6-14(7-5-13)18(23)21-8-15(10-22)16(9-21)17-19-12(3)20-24-17/h4-7,11,15-16,22H,8-10H2,1-3H3/t15-,16+/m0/s1
InChIKeyVNTQTHWLNZATSW-JKSUJKDBSA-N
XLogP2.35
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 110202926
(4-tert-butylphenyl)-[3-(methoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 156611425
1-[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pentan-1-one
CID 110202971
[3-(cyclopropylmethoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 156611367
(3-methylazetidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 176864535
[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 129416756
(4-methoxyphenyl)-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 87051849
(4-methoxyphenyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 156601842
methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
CID 100756690
[3-(hydroxymethyl)-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-phenylmethanone
CID 156611490
[(3S,4S)-1-[(3,5-difluorophenyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]methanol
CID 110202980
[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 110202984

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone (CID 110203009) is [(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone is Cc1noc([C@@H]2CN(C(=O)c3ccc(C(C)C)cc3)C[C@H]2CO)n1.
What is the InChIKey of [(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is VNTQTHWLNZATSW-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(2)13-4-6-14(7-5-13)18(23)21-8-15(10-22)16(9-21)17-19-12(3)20-24-17/h4-7,11,15-16,22H,8-10H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone?
[(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 329.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(hydroxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 110203009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).