1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide

C18H25FN2O2 — CID 70741168

IUPAC1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)NCCCc2ccc(F)cc2)CC1=O
InChIInChI=1S/C18H25FN2O2/c1-18(2,3)21-12-14(11-16(21)22)17(23)20-10-4-5-13-6-8-15(19)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3,(H,20,23)
InChIKeyYRNGSHJJKYPPBZ-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.52
Rot. Bonds5

About 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 70741168) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID70741168
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)N1CC(C(=O)NCCCc2ccc(F)cc2)CC1=O
InChIInChI=1S/C18H25FN2O2/c1-18(2,3)21-12-14(11-16(21)22)17(23)20-10-4-5-13-6-8-15(19)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3,(H,20,23)
InChIKeyYRNGSHJJKYPPBZ-UHFFFAOYSA-N
XLogP2.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide
CID 97110470
(3S)-1-tert-butyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 97121539
1-tert-butyl-N-[2-(4-fluorophenyl)sulfonylethyl]-5-oxopyrrolidine-3-carboxamide
CID 46978089
(3R)-1-tert-butyl-N-[2-[4-(dimethylamino)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97118651
1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108572321
(3S)-N-[2-(4-fluorophenyl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9401620
1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 70756271
(3R)-1-ethyl-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94088856
1-tert-butyl-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538210
(3R)-1-tert-butyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9352419
1-tert-butyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17081114
(3S)-1-[2-(4-fluorophenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 9373889

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide (CID 70741168) is 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide is CC(C)(C)N1CC(C(=O)NCCCc2ccc(F)cc2)CC1=O.
What is the InChIKey of 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YRNGSHJJKYPPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-18(2,3)21-12-14(11-16(21)22)17(23)20-10-4-5-13-6-8-15(19)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3,(H,20,23).
What are the key properties of 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 320.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 70741168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).