1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C10H18F3N3O2 — CID 60605131

IUPAC1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOCCNC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C10H18F3N3O2/c1-18-5-3-14-9(17)15-8-2-4-16(6-8)7-10(11,12)13/h8H,2-7H2,1H3,(H2,14,15,17)
InChIKeyOOBBJQDWFLZWGQ-UHFFFAOYSA-N
MW269.27 g/mol
LogP0.57
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 60605131) has the molecular formula C10H18F3N3O2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID60605131
Molecular FormulaC10H18F3N3O2
Molecular Weight269.27 g/mol
Exact Mass269.14
IUPAC Name1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOCCNC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C10H18F3N3O2/c1-18-5-3-14-9(17)15-8-2-4-16(6-8)7-10(11,12)13/h8H,2-7H2,1H3,(H2,14,15,17)
InChIKeyOOBBJQDWFLZWGQ-UHFFFAOYSA-N
XLogP0.57
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-morpholin-4-ylpropan-2-yl)pyrrolidine-1-carboxamide
CID 60478485
1-Methyl-1-(1-methylpyrrolidin-3-yl)-3-(2-morpholin-4-ylethyl)urea
CID 172437142
rac-3-ethyl-1-[(3R,4R)-4-methoxypyrrolidin-3-yl]urea hydrochloride
CID 54592760
3-Ethyl-1-[(3R,4R)-4-methoxypyrrolidin-3-yl]urea
CID 52908262
1-(4-Methoxypyrrolidin-3-yl)-3-(propan-2-yl)urea
CID 74884463
1-(2-Methoxyethyl)-4-(trifluoromethyl)imidazolidin-2-one
CID 20511509
(3S)-3-[(2,2-difluoroacetyl)amino]-N-methylpyrrolidine-1-carboxamide
CID 57698550
(3S)-N-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxamide
CID 57698587
N-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxamide
CID 57698626
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2-fluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 89494764
1-[(3R,5S)-1-[(2S)-3-amino-2-fluoropropyl]-5-(2,2,2-trifluoroethoxymethyl)pyrrolidin-3-yl]-3-methylurea
CID 90212651
1-(2-Methoxyethyl)-3-(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one
CID 139925654

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 60605131) is 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is COCCNC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is OOBBJQDWFLZWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2/c1-18-5-3-14-9(17)15-8-2-4-16(6-8)7-10(11,12)13/h8H,2-7H2,1H3,(H2,14,15,17).
What are the key properties of 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 269.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 60605131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).