4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one

C22H42FNO3 — CID 145135146

IUPAC4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one
SMILESCCCCC(C(C)CC)C(CC(=O)N1CC(F)CC1C(OC)C(C)C)OC
InChIInChI=1S/C22H42FNO3/c1-8-10-11-18(16(5)9-2)20(26-6)13-21(25)24-14-17(23)12-19(24)22(27-7)15(3)4/h15-20,22H,8-14H2,1-7H3
InChIKeyNLSGULAYARXNNN-UHFFFAOYSA-N
MW387.58 g/mol
LogP4.85
Rot. Bonds12

About 4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one

4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one (PubChem CID 145135146) has the molecular formula C22H42FNO3 and a molecular weight of 387.58 g/mol. Its IUPAC name is 4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one.

Molecular Properties

Compound Name4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one
PubChem CID145135146
Molecular FormulaC22H42FNO3
Molecular Weight387.58 g/mol
Exact Mass387.31
IUPAC Name4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one
SMILESCCCCC(C(C)CC)C(CC(=O)N1CC(F)CC1C(OC)C(C)C)OC
InChIInChI=1S/C22H42FNO3/c1-8-10-11-18(16(5)9-2)20(26-6)13-21(25)24-14-17(23)12-19(24)22(27-7)15(3)4/h15-20,22H,8-14H2,1-7H3
InChIKeyNLSGULAYARXNNN-UHFFFAOYSA-N
XLogP4.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Dimethylamino)-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxy-5-methylheptan-1-one
CID 145134951
3-[4-fluoro-1-(3-methoxy-4,5-dimethylheptanoyl)pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide
CID 145135171
(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
(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
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3,4-dimethylheptane-1,6-dione
CID 117683381
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3,4-dimethyloctane-1,6-dione
CID 117683385
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyloctane-1,6-dione
CID 117683492
1-[(2S,4R)-4-ethoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3,4-dimethyloctane-1,6-dione
CID 117686664
13-methyl-1-[(2S,4R)-4-propan-2-yloxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]tetradecane-1,12-dione
CID 117705660

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one?
The IUPAC name of 4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one (CID 145135146) is 4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one.
What is the SMILES notation for 4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one?
The canonical SMILES for 4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one is CCCCC(C(C)CC)C(CC(=O)N1CC(F)CC1C(OC)C(C)C)OC.
What is the InChIKey of 4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one?
The InChIKey is NLSGULAYARXNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42FNO3/c1-8-10-11-18(16(5)9-2)20(26-6)13-21(25)24-14-17(23)12-19(24)22(27-7)15(3)4/h15-20,22H,8-14H2,1-7H3.
What are the key properties of 4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one?
4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one has a molecular weight of 387.58 g/mol, XLogP of 4.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-[4-fluoro-2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-3-methoxyoctan-1-one is sourced from PubChem (CID 145135146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).