(2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

C22H24N2O4 — CID 124861312

IUPAC(2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESC[C@@H]1c2ccccc2O[C@@H]1C(=O)N[C@H]1CCN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C22H24N2O4/c1-15-18-9-5-6-10-19(18)28-21(15)22(26)23-16-11-12-24(13-16)20(25)14-27-17-7-3-2-4-8-17/h2-10,15-16,21H,11-14H2,1H3,(H,23,26)/t15-,16+,21+/m1/s1
InChIKeyHHELRBHYXHXMMH-XFQAVAEZSA-N
MW380.44 g/mol
LogP2.35
Rot. Bonds5

About (2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

(2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 124861312) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID124861312
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESC[C@@H]1c2ccccc2O[C@@H]1C(=O)N[C@H]1CCN(C(=O)COc2ccccc2)C1
InChIInChI=1S/C22H24N2O4/c1-15-18-9-5-6-10-19(18)28-21(15)22(26)23-16-11-12-24(13-16)20(25)14-27-17-7-3-2-4-8-17/h2-10,15-16,21H,11-14H2,1H3,(H,23,26)/t15-,16+,21+/m1/s1
InChIKeyHHELRBHYXHXMMH-XFQAVAEZSA-N
XLogP2.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide
CID 124846611
N-[2-oxo-2-[[(3R)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]amino]ethyl]cyclopentanecarboxamide
CID 100747142
1-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-1-yl]-2-phenoxyethanone
CID 167912396
(2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 124743744
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
cis-(1R,3S)-3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677745
5-[(4-fluorophenoxy)methyl]-N-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 154877238
2-(4-ethoxyphenoxy)-N-[1-(2-phenoxyacetyl)piperidin-4-yl]acetamide
CID 108556308
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 124861312) is (2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is C[C@@H]1c2ccccc2O[C@@H]1C(=O)N[C@H]1CCN(C(=O)COc2ccccc2)C1.
What is the InChIKey of (2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is HHELRBHYXHXMMH-XFQAVAEZSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-18-9-5-6-10-19(18)28-21(15)22(26)23-16-11-12-24(13-16)20(25)14-27-17-7-3-2-4-8-17/h2-10,15-16,21H,11-14H2,1H3,(H,23,26)/t15-,16+,21+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 124861312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).