[1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea

C14H18FN3O2 — CID 47382100

IUPAC[1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
SMILESCC(NC(N)=O)C(=O)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C14H18FN3O2/c1-9(17-14(16)20)13(19)18-7-3-6-12(18)10-4-2-5-11(15)8-10/h2,4-5,8-9,12H,3,6-7H2,1H3,(H3,16,17,20)
InChIKeyYAOBZENUFWRZDO-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.55
Rot. Bonds3

About [1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea

[1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea (PubChem CID 47382100) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is [1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name[1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
PubChem CID47382100
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name[1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
SMILESCC(NC(N)=O)C(=O)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C14H18FN3O2/c1-9(17-14(16)20)13(19)18-7-3-6-12(18)10-4-2-5-11(15)8-10/h2,4-5,8-9,12H,3,6-7H2,1H3,(H3,16,17,20)
InChIKeyYAOBZENUFWRZDO-UHFFFAOYSA-N
XLogP1.55
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methoxypropan-1-one
CID 136578063
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
4-amino-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 119288514
N-[1-[2-(3-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 120737082
(2S)-2-(3-fluorophenyl)-N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 124885197
(2R)-2-(3-fluorophenyl)-N-[(1R)-1-phenylethyl]pyrrolidine-1-carbothioamide
CID 97021166
2-(3-fluorophenyl)-N-(1-phenylethyl)pyrrolidine-1-carbothioamide
CID 71890655
(2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide
CID 97021167
N-[1-(2,6-difluorophenyl)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 146084589
(2S)-2-(3-fluorophenyl)-N-propylpyrrolidine-1-carboxamide
CID 95053549
(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516
[2-(3-fluorophenyl)azepan-1-yl]-(1-propan-2-ylpyrrol-2-yl)methanone
CID 91838120

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
The IUPAC name of [1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea (CID 47382100) is [1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea.
What is the SMILES notation for [1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
The canonical SMILES for [1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea is CC(NC(N)=O)C(=O)N1CCCC1c1cccc(F)c1.
What is the InChIKey of [1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
The InChIKey is YAOBZENUFWRZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-9(17-14(16)20)13(19)18-7-3-6-12(18)10-4-2-5-11(15)8-10/h2,4-5,8-9,12H,3,6-7H2,1H3,(H3,16,17,20).
What are the key properties of [1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
[1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea has a molecular weight of 279.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea is sourced from PubChem (CID 47382100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).