(2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide

C17H20N2O4 — CID 119051010

IUPAC(2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1c(C)oc2ccccc12
InChIInChI=1S/C17H20N2O4/c1-10-14(13-5-3-4-6-16(13)23-10)8-18-17(22)15-7-12(21)9-19(15)11(2)20/h3-6,12,15,21H,7-9H2,1-2H3,(H,18,22)/t12-,15+/m0/s1
InChIKeyJTEDTMFSZGIMRZ-SWLSCSKDSA-N
MW316.36 g/mol
LogP1.34
Rot. Bonds3

About (2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide

(2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 119051010) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID119051010
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1c(C)oc2ccccc12
InChIInChI=1S/C17H20N2O4/c1-10-14(13-5-3-4-6-16(13)23-10)8-18-17(22)15-7-12(21)9-19(15)11(2)20/h3-6,12,15,21H,7-9H2,1-2H3,(H,18,22)/t12-,15+/m0/s1
InChIKeyJTEDTMFSZGIMRZ-SWLSCSKDSA-N
XLogP1.34
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-acetyl-4-hydroxy-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 91982515
(2R,4R)-1-acetyl-4-hydroxy-N-[[4-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 136581459
(2R,4R)-4-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-6-oxopiperidine-2-carboxamide
CID 154843368
(2S,4R)-1-acetyl-N-(2-benzyl-3-phenylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 154868693
(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 177375259
(2R,4R)-2-N-benzyl-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443674
2-(2-methyl-1-benzofuran-3-yl)acetyl chloride
CID 142975043
(2R,4S)-1-acetyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125138828
(2R,4R)-1-N-(2-fluorophenyl)-2-N-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 7450583
1-(2-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 77136388
(2S,4S)-2-N-[(4-fluorophenyl)methyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443681
2-ethyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]cyclopropan-1-amine
CID 103859108

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide (CID 119051010) is (2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1c(C)oc2ccccc12.
What is the InChIKey of (2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is JTEDTMFSZGIMRZ-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10-14(13-5-3-4-6-16(13)23-10)8-18-17(22)15-7-12(21)9-19(15)11(2)20/h3-6,12,15,21H,7-9H2,1-2H3,(H,18,22)/t12-,15+/m0/s1.
What are the key properties of (2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide?
(2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-acetyl-4-hydroxy-N-[(2-methyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 119051010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).