3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea

C16H20FN3O2 — CID 172889531

IUPAC3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea
SMILESC=CC(=O)N1CC[C@H](N(C)C(=O)Nc2cccc(F)c2C)C1
InChIInChI=1S/C16H20FN3O2/c1-4-15(21)20-9-8-12(10-20)19(3)16(22)18-14-7-5-6-13(17)11(14)2/h4-7,12H,1,8-10H2,2-3H3,(H,18,22)/t12-/m0/s1
InChIKeyUPTWSVOEZVVYPK-LBPRGKRZSA-N
MW305.35 g/mol
LogP2.38
Rot. Bonds3

About 3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea

3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea (PubChem CID 172889531) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea
PubChem CID172889531
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea
SMILESC=CC(=O)N1CC[C@H](N(C)C(=O)Nc2cccc(F)c2C)C1
InChIInChI=1S/C16H20FN3O2/c1-4-15(21)20-9-8-12(10-20)19(3)16(22)18-14-7-5-6-13(17)11(14)2/h4-7,12H,1,8-10H2,2-3H3,(H,18,22)/t12-/m0/s1
InChIKeyUPTWSVOEZVVYPK-LBPRGKRZSA-N
XLogP2.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea
CID 172888096
N-methyl-N-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 172888258
N-methyl-3-(4-methylphenoxy)-N-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]propanamide
CID 172889510
1-(1-acetylpiperidin-4-yl)-3-[2-fluoro-4-(3-fluorophenyl)phenyl]-1-methylurea
CID 20782216
(2R)-1-[(3-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922581
(3R)-3-(2-amino-2-oxoethyl)-N-(3-fluoro-2-methylphenyl)piperidine-1-carboxamide
CID 99715459
1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 171539765
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-3-fluorobenzoic acid
CID 81497654
1-(azepan-4-yl)-3-(2-fluorophenyl)-1-methylurea
CID 107172661
5-fluoro-2,3-dimethyl-4-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-indole-7-carboxamide
CID 121294067
1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 122421833
1-(3-fluoro-2-methylphenyl)-3-(oxolan-3-yl)urea
CID 113322039

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea?
The IUPAC name of 3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea (CID 172889531) is 3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea.
What is the SMILES notation for 3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea?
The canonical SMILES for 3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea is C=CC(=O)N1CC[C@H](N(C)C(=O)Nc2cccc(F)c2C)C1.
What is the InChIKey of 3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea?
The InChIKey is UPTWSVOEZVVYPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-4-15(21)20-9-8-12(10-20)19(3)16(22)18-14-7-5-6-13(17)11(14)2/h4-7,12H,1,8-10H2,2-3H3,(H,18,22)/t12-/m0/s1.
What are the key properties of 3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea?
3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea has a molecular weight of 305.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea is sourced from PubChem (CID 172889531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).