N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

C21H29FN2O3 — CID 45195970

IUPACN-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCC1(C)CC(NC(=O)CCC2(Cc3ccc(F)cc3)CCC(=O)N2)CCO1
InChIInChI=1S/C21H29FN2O3/c1-20(2)14-17(9-12-27-20)23-18(25)7-10-21(11-8-19(26)24-21)13-15-3-5-16(22)6-4-15/h3-6,17H,7-14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNGVUMMNQBMIQTO-UHFFFAOYSA-N
MW376.47 g/mol
LogP2.87
Rot. Bonds6

About N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 45195970) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
PubChem CID45195970
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC NameN-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCC1(C)CC(NC(=O)CCC2(Cc3ccc(F)cc3)CCC(=O)N2)CCO1
InChIInChI=1S/C21H29FN2O3/c1-20(2)14-17(9-12-27-20)23-18(25)7-10-21(11-8-19(26)24-21)13-15-3-5-16(22)6-4-15/h3-6,17H,7-14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNGVUMMNQBMIQTO-UHFFFAOYSA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 45195970) is N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is CC1(C)CC(NC(=O)CCC2(Cc3ccc(F)cc3)CCC(=O)N2)CCO1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The InChIKey is NGVUMMNQBMIQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-20(2)14-17(9-12-27-20)23-18(25)7-10-21(11-8-19(26)24-21)13-15-3-5-16(22)6-4-15/h3-6,17H,7-14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 376.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 45195970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).