[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone

C15H17NO3 — CID 66261699

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CCC[C@H]3CO)cc2c1
InChIInChI=1S/C15H17NO3/c1-10-4-5-13-11(7-10)8-14(19-13)15(18)16-6-2-3-12(16)9-17/h4-5,7-8,12,17H,2-3,6,9H2,1H3/t12-/m0/s1
InChIKeyVECRIRIGJINFTJ-LBPRGKRZSA-N
MW259.31 g/mol
LogP2.34
Rot. Bonds2

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone (PubChem CID 66261699) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
PubChem CID66261699
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CCC[C@H]3CO)cc2c1
InChIInChI=1S/C15H17NO3/c1-10-4-5-13-11(7-10)8-14(19-13)15(18)16-6-2-3-12(16)9-17/h4-5,7-8,12,17H,2-3,6,9H2,1H3/t12-/m0/s1
InChIKeyVECRIRIGJINFTJ-LBPRGKRZSA-N
XLogP2.34
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(hydroxymethyl)pyrrolidin-1-yl]-(6-methyl-1-benzofuran-2-yl)methanone
CID 112531904
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 62467038
[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 116639875
(5-amino-1-benzofuran-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633745
methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate
CID 61219649
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(5-fluoro-1-benzofuran-2-yl)methanone
CID 124700748
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(5-fluoro-1-benzofuran-2-yl)methanone
CID 124702462
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 66261406
[2-(aminomethyl)pyrrolidin-1-yl]-(5,6-dimethyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119631264
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
1-benzofuran-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484568
(5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
CID 94808587

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone (CID 66261699) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone is Cc1ccc2oc(C(=O)N3CCC[C@H]3CO)cc2c1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is VECRIRIGJINFTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-4-5-13-11(7-10)8-14(19-13)15(18)16-6-2-3-12(16)9-17/h4-5,7-8,12,17H,2-3,6,9H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 259.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 66261699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).