1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea

C16H22FN3O3 — CID 95774853

IUPAC1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
SMILESCC(C)N1C[C@@H](NC(=O)NC[C@@H](O)c2ccccc2F)CC1=O
InChIInChI=1S/C16H22FN3O3/c1-10(2)20-9-11(7-15(20)22)19-16(23)18-8-14(21)12-5-3-4-6-13(12)17/h3-6,10-11,14,21H,7-9H2,1-2H3,(H2,18,19,23)/t11-,14+/m0/s1
InChIKeyCVWBEQPXBHNHDK-SMDDNHRTSA-N
MW323.37 g/mol
LogP1.17
Rot. Bonds5

About 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea

1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea (PubChem CID 95774853) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
PubChem CID95774853
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
SMILESCC(C)N1C[C@@H](NC(=O)NC[C@@H](O)c2ccccc2F)CC1=O
InChIInChI=1S/C16H22FN3O3/c1-10(2)20-9-11(7-15(20)22)19-16(23)18-8-14(21)12-5-3-4-6-13(12)17/h3-6,10-11,14,21H,7-9H2,1-2H3,(H2,18,19,23)/t11-,14+/m0/s1
InChIKeyCVWBEQPXBHNHDK-SMDDNHRTSA-N
XLogP1.17
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877061
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-pyrazolidin-4-ylurea
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1-[2-(4-fluorophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876999
1-(3-benzylsulfonylpropyl)-3-[(3R)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea
CID 95786499
1-(2-butan-2-ylphenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877028
1-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]-3-(2-phenoxyethyl)urea
CID 95774867
1-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108876751
1-(2-chloroethyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876829
1-butyl-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876777
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-2,3-dihydro-1H-inden-1-yl)urea
CID 111115269
1-[2-(3-bromophenyl)ethyl]-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108877068
1-(3-fluorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876998

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea (CID 95774853) is 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea is CC(C)N1C[C@@H](NC(=O)NC[C@@H](O)c2ccccc2F)CC1=O.
What is the InChIKey of 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
The InChIKey is CVWBEQPXBHNHDK-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-10(2)20-9-11(7-15(20)22)19-16(23)18-8-14(21)12-5-3-4-6-13(12)17/h3-6,10-11,14,21H,7-9H2,1-2H3,(H2,18,19,23)/t11-,14+/m0/s1.
What are the key properties of 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea?
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea has a molecular weight of 323.37 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]urea is sourced from PubChem (CID 95774853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).