1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea

C17H24FN3O2 — CID 108876341

IUPAC1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
SMILESCC(C)(C)N1CC(NC(=O)NCCc2cccc(F)c2)CC1=O
InChIInChI=1S/C17H24FN3O2/c1-17(2,3)21-11-14(10-15(21)22)20-16(23)19-8-7-12-5-4-6-13(18)9-12/h4-6,9,14H,7-8,10-11H2,1-3H3,(H2,19,20,23)
InChIKeyKQFVSZMWMSHSOY-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.07
Rot. Bonds4

About 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea

1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea (PubChem CID 108876341) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
PubChem CID108876341
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
SMILESCC(C)(C)N1CC(NC(=O)NCCc2cccc(F)c2)CC1=O
InChIInChI=1S/C17H24FN3O2/c1-17(2,3)21-11-14(10-15(21)22)20-16(23)19-8-7-12-5-4-6-13(18)9-12/h4-6,9,14H,7-8,10-11H2,1-3H3,(H2,19,20,23)
InChIKeyKQFVSZMWMSHSOY-UHFFFAOYSA-N
XLogP2.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(2-chloroethyl)urea
CID 108876104
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547252
1-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea
CID 97006096
1-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 94796717
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(4-fluorophenyl)propanamide
CID 110736931
1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877068
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-phenylpropanamide
CID 110736896
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 94017685
N-[2-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]ethyl]acetamide
CID 18564403
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
CID 71924022
1-[2-(4-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876999
1-ethyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546969

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
The IUPAC name of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea (CID 108876341) is 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea is CC(C)(C)N1CC(NC(=O)NCCc2cccc(F)c2)CC1=O.
What is the InChIKey of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
The InChIKey is KQFVSZMWMSHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-17(2,3)21-11-14(10-15(21)22)20-16(23)19-8-7-12-5-4-6-13(18)9-12/h4-6,9,14H,7-8,10-11H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea has a molecular weight of 321.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea is sourced from PubChem (CID 108876341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).