2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide

C20H28N2O5 — CID 139630397

IUPAC2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide
SMILESCOc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C(C(C)=O)C(C)=O)cc1
InChIInChI=1S/C20H28N2O5/c1-13(23)19(14(2)24)20(26)21(3)18(12-22-10-9-16(25)11-22)15-5-7-17(27-4)8-6-15/h5-8,16,18-19,25H,9-12H2,1-4H3/t16-,18+/m0/s1
InChIKeyXACVPKWQHYYIBG-FUHWJXTLSA-N
MW376.45 g/mol
LogP1.06
Rot. Bonds8

About 2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide

2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide (PubChem CID 139630397) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide.

Molecular Properties

Compound Name2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide
PubChem CID139630397
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide
SMILESCOc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C(C(C)=O)C(C)=O)cc1
InChIInChI=1S/C20H28N2O5/c1-13(23)19(14(2)24)20(26)21(3)18(12-22-10-9-16(25)11-22)15-5-7-17(27-4)8-6-15/h5-8,16,18-19,25H,9-12H2,1-4H3/t16-,18+/m0/s1
InChIKeyXACVPKWQHYYIBG-FUHWJXTLSA-N
XLogP1.06
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-9H-fluorene-9-carboxamide
CID 57026316
2,2-bis(4-fluorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methylpropanamide
CID 67673442
N-[(1S)-1-(4-aminophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-2,2-bis(4-fluorophenyl)-N-methylacetamide
CID 67674368
N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide
CID 67674391
azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746392
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
2,2-bis(4-chlorophenyl)-N-[(1S)-1-(4-chlorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methylpropanamide
CID 67675051
N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide
CID 67674198
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 11304930
N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide
CID 57304317
2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyethoxy)phenyl]-2-(3-hydroxypyrrolidin-1-yl)ethyl]-N-methylacetamide
CID 123155150
N-[(1S)-1-(2,4-dimethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-2,2-diphenylpropanamide
CID 67673124

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide?
The IUPAC name of 2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide (CID 139630397) is 2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide.
What is the SMILES notation for 2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide?
The canonical SMILES for 2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide is COc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C(C(C)=O)C(C)=O)cc1.
What is the InChIKey of 2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide?
The InChIKey is XACVPKWQHYYIBG-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-13(23)19(14(2)24)20(26)21(3)18(12-22-10-9-16(25)11-22)15-5-7-17(27-4)8-6-15/h5-8,16,18-19,25H,9-12H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of 2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide?
2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide has a molecular weight of 376.45 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-(4-methoxyphenyl)ethyl]-N-methyl-3-oxobutanamide is sourced from PubChem (CID 139630397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).