3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide

C17H30FN3O4 — CID 123560465

IUPAC3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCCC(C)C(C(CC=O)OC)N(C)C(=O)CNC(=O)C1(F)CCNC1
InChIInChI=1S/C17H30FN3O4/c1-5-12(2)15(13(25-4)6-9-22)21(3)14(23)10-20-16(24)17(18)7-8-19-11-17/h9,12-13,15,19H,5-8,10-11H2,1-4H3,(H,20,24)
InChIKeyRHJUZJKLHGBSRP-UHFFFAOYSA-N
MW359.44 g/mol
LogP0.28
Rot. Bonds10

About 3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide

3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 123560465) has the molecular formula C17H30FN3O4 and a molecular weight of 359.44 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID123560465
Molecular FormulaC17H30FN3O4
Molecular Weight359.44 g/mol
Exact Mass359.22
IUPAC Name3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCCC(C)C(C(CC=O)OC)N(C)C(=O)CNC(=O)C1(F)CCNC1
InChIInChI=1S/C17H30FN3O4/c1-5-12(2)15(13(25-4)6-9-22)21(3)14(23)10-20-16(24)17(18)7-8-19-11-17/h9,12-13,15,19H,5-8,10-11H2,1-4H3,(H,20,24)
InChIKeyRHJUZJKLHGBSRP-UHFFFAOYSA-N
XLogP0.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-fluoro-2-methylpyrrolidin-1-yl)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-formamido-N-methylacetamide
CID 145135099
N-[2-[[1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-propan-2-ylpentanamide
CID 145135127
N-(2-fluoroethyl)-3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
CID 172288781
N-[2-[[1-[2-[3-(2-fluoroethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(sulfanylamino)butanamide
CID 172288792
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 54072508
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R)-4-methoxy-2-methyl-6-oxohexan-3-yl]-N,3-dimethylbutanamide
CID 56996828
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-(1-methoxyethyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 59094277
N-[(2S)-1-[[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-(methylamino)-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 68222547
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 70803572
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 76097936
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 77925057
(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide
CID 88914284

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 123560465) is 3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide is CCC(C)C(C(CC=O)OC)N(C)C(=O)CNC(=O)C1(F)CCNC1.
What is the InChIKey of 3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is RHJUZJKLHGBSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30FN3O4/c1-5-12(2)15(13(25-4)6-9-22)21(3)14(23)10-20-16(24)17(18)7-8-19-11-17/h9,12-13,15,19H,5-8,10-11H2,1-4H3,(H,20,24).
What are the key properties of 3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide?
3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 359.44 g/mol, XLogP of 0.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[(3-methoxy-5-methyl-1-oxoheptan-4-yl)-methylamino]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 123560465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).