(3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

C18H23N3O3 — CID 128970849

IUPAC(3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCc1noc([C@H]2C[C@@H](O)CN2Cc2cccc3c2OC(C)(C)C3)n1
InChIInChI=1S/C18H23N3O3/c1-11-19-17(24-20-11)15-7-14(22)10-21(15)9-13-6-4-5-12-8-18(2,3)23-16(12)13/h4-6,14-15,22H,7-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyVKBLSCAGHCSTGV-HUUCEWRRSA-N
MW329.40 g/mol
LogP2.40
Rot. Bonds3

About (3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

(3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (PubChem CID 128970849) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
PubChem CID128970849
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCc1noc([C@H]2C[C@@H](O)CN2Cc2cccc3c2OC(C)(C)C3)n1
InChIInChI=1S/C18H23N3O3/c1-11-19-17(24-20-11)15-7-14(22)10-21(15)9-13-6-4-5-12-8-18(2,3)23-16(12)13/h4-6,14-15,22H,7-10H2,1-3H3/t14-,15-/m1/s1
InChIKeyVKBLSCAGHCSTGV-HUUCEWRRSA-N
XLogP2.40
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 128966998
(3R,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethyl)pyrrolidin-3-ol
CID 128968818
(3R,5R)-1-[(2,5-dimethylfuran-3-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 128968145
(3R,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidin-3-ol
CID 129331753
(3R,5R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 128968551
1-[(2-hydroxyphenyl)methyl]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506843
(3R,5R)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 128974083
(3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride
CID 120858022
2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128997360
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol
CID 163121104
(3R,5R)-1-[(2S)-4-(3-fluorophenyl)butan-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129475877
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid
CID 65067171

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CID 128970849) is (3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is Cc1noc([C@H]2C[C@@H](O)CN2Cc2cccc3c2OC(C)(C)C3)n1.
What is the InChIKey of (3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The InChIKey is VKBLSCAGHCSTGV-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11-19-17(24-20-11)15-7-14(22)10-21(15)9-13-6-4-5-12-8-18(2,3)23-16(12)13/h4-6,14-15,22H,7-10H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
(3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol has a molecular weight of 329.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is sourced from PubChem (CID 128970849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).