4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one

C20H39FN2O3 — CID 145134951

IUPAC4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one
SMILESCCC(C)C(C(CC(=O)N1CC(F)CC1C(OC)C(C)C)OC)N(C)C
InChIInChI=1S/C20H39FN2O3/c1-9-14(4)19(22(5)6)17(25-7)11-18(24)23-12-15(21)10-16(23)20(26-8)13(2)3/h13-17,19-20H,9-12H2,1-8H3
InChIKeyYEOXSZGWPRSSLV-UHFFFAOYSA-N
MW374.54 g/mol
LogP2.98
Rot. Bonds10

About 4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one

4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one (PubChem CID 145134951) has the molecular formula C20H39FN2O3 and a molecular weight of 374.54 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one
PubChem CID145134951
Molecular FormulaC20H39FN2O3
Molecular Weight374.54 g/mol
Exact Mass374.29
IUPAC Name4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one
SMILESCCC(C)C(C(CC(=O)N1CC(F)CC1C(OC)C(C)C)OC)N(C)C
InChIInChI=1S/C20H39FN2O3/c1-9-14(4)19(22(5)6)17(25-7)11-18(24)23-12-15(21)10-16(23)20(26-8)13(2)3/h13-17,19-20H,9-12H2,1-8H3
InChIKeyYEOXSZGWPRSSLV-UHFFFAOYSA-N
XLogP2.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(1R,2R)-3-fluoro-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 53356198
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
4-Butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one
CID 145135146
3-[4-fluoro-1-(3-methoxy-4,5-dimethylheptanoyl)pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide
CID 145135171
N-(2-fluoroethyl)-3-(1-formylpyrrolidin-2-yl)-3-methoxy-2-methylpropanamide
CID 172288767
N-(2-fluoroethyl)-3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
CID 172288781
(3R,5S)-4-(dimethylamino)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one
CID 57669708
3-methoxy-N,2-dimethyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide
CID 59974255
(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one
CID 71004168
3-Methoxy-1-[2-(1-methoxy-2-methyl-3-oxobutyl)pyrrolidin-1-yl]-4,5-dimethylheptan-1-one
CID 77978985
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 89590110
3-Methoxy-5-methyl-1-[2-(4-methyl-5-oxohexan-3-yl)pyrrolidin-1-yl]-4-propan-2-ylheptan-1-one
CID 89934316

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one?
The IUPAC name of 4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one (CID 145134951) is 4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one is CCC(C)C(C(CC(=O)N1CC(F)CC1C(OC)C(C)C)OC)N(C)C.
What is the InChIKey of 4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one?
The InChIKey is YEOXSZGWPRSSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39FN2O3/c1-9-14(4)19(22(5)6)17(25-7)11-18(24)23-12-15(21)10-16(23)20(26-8)13(2)3/h13-17,19-20H,9-12H2,1-8H3.
What are the key properties of 4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one?
4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one has a molecular weight of 374.54 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one is sourced from PubChem (CID 145134951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).