(2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide

C21H22N2O3 — CID 171775448

IUPAC(2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(-c2cc3cc(CN4CCC[C@H]4C(N)=O)ccc3o2)c1
InChIInChI=1S/C21H22N2O3/c1-25-17-5-2-4-15(11-17)20-12-16-10-14(7-8-19(16)26-20)13-23-9-3-6-18(23)21(22)24/h2,4-5,7-8,10-12,18H,3,6,9,13H2,1H3,(H2,22,24)/t18-/m0/s1
InChIKeyKAUOXJRJBWCOEH-SFHVURJKSA-N
MW350.42 g/mol
LogP3.56
Rot. Bonds5

About (2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171775448) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID171775448
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(-c2cc3cc(CN4CCC[C@H]4C(N)=O)ccc3o2)c1
InChIInChI=1S/C21H22N2O3/c1-25-17-5-2-4-15(11-17)20-12-16-10-14(7-8-19(16)26-20)13-23-9-3-6-18(23)21(22)24/h2,4-5,7-8,10-12,18H,3,6,9,13H2,1H3,(H2,22,24)/t18-/m0/s1
InChIKeyKAUOXJRJBWCOEH-SFHVURJKSA-N
XLogP3.56
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[[2-(4-fluorophenyl)-1-benzofuran-5-yl]methyl]azetidine-2-carboxamide
CID 171775428
tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 80997744
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
CID 106785169
N-[(4-chlorophenyl)methyl]-1-[[3-(3-methoxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134800440
(2S)-1-[[3-[(5-ethylfuran-2-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52730298
1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 106788713
1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide
CID 43212133
(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 124688617
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
(2S,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxamide
CID 102386977
N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
CID 120643884

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide (CID 171775448) is (2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide is COc1cccc(-c2cc3cc(CN4CCC[C@H]4C(N)=O)ccc3o2)c1.
What is the InChIKey of (2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KAUOXJRJBWCOEH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-25-17-5-2-4-15(11-17)20-12-16-10-14(7-8-19(16)26-20)13-23-9-3-6-18(23)21(22)24/h2,4-5,7-8,10-12,18H,3,6,9,13H2,1H3,(H2,22,24)/t18-/m0/s1.
What are the key properties of (2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171775448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).