3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea

C18H24FN3O2 — CID 124844787

IUPAC3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea
SMILESC=CCN1CC[C@H](N(C)C(=O)N[C@@H](C)c2ccc(C)c(F)c2)C1=O
InChIInChI=1S/C18H24FN3O2/c1-5-9-22-10-8-16(17(22)23)21(4)18(24)20-13(3)14-7-6-12(2)15(19)11-14/h5-7,11,13,16H,1,8-10H2,2-4H3,(H,20,24)/t13-,16-/m0/s1
InChIKeyGVRBLCGESQYBQN-BBRMVZONSA-N
MW333.41 g/mol
LogP2.62
Rot. Bonds5

About 3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea

3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea (PubChem CID 124844787) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea
PubChem CID124844787
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea
SMILESC=CCN1CC[C@H](N(C)C(=O)N[C@@H](C)c2ccc(C)c(F)c2)C1=O
InChIInChI=1S/C18H24FN3O2/c1-5-9-22-10-8-16(17(22)23)21(4)18(24)20-13(3)14-7-6-12(2)15(19)11-14/h5-7,11,13,16H,1,8-10H2,2-4H3,(H,20,24)/t13-,16-/m0/s1
InChIKeyGVRBLCGESQYBQN-BBRMVZONSA-N
XLogP2.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl-methylamino]propanoic acid
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CID 124875088
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
N-[1-(3-fluoro-4-methylphenyl)ethyl]-1-prop-2-enylimidazol-2-amine
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(2R)-2-N-cyclopropyl-1-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 97242091
2-(4-cyclopropyl-5-oxotetrazol-1-yl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]acetamide
CID 156527948
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032695
2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
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3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184140
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184138
N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-piperidin-4-ylpropanamide
CID 124517249
1-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-[(2S)-1-morpholin-4-ylpropan-2-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea?
The IUPAC name of 3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea (CID 124844787) is 3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea.
What is the SMILES notation for 3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea?
The canonical SMILES for 3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea is C=CCN1CC[C@H](N(C)C(=O)N[C@@H](C)c2ccc(C)c(F)c2)C1=O.
What is the InChIKey of 3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea?
The InChIKey is GVRBLCGESQYBQN-BBRMVZONSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-5-9-22-10-8-16(17(22)23)21(4)18(24)20-13(3)14-7-6-12(2)15(19)11-14/h5-7,11,13,16H,1,8-10H2,2-4H3,(H,20,24)/t13-,16-/m0/s1.
What are the key properties of 3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea?
3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea has a molecular weight of 333.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-1-methyl-1-[(3S)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]urea is sourced from PubChem (CID 124844787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).