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

C11H20F3N3O2 — CID 94744608

IUPAC1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOCCCNC(=O)N[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H20F3N3O2/c1-19-6-2-4-15-10(18)16-9-3-5-17(7-9)8-11(12,13)14/h9H,2-8H2,1H3,(H2,15,16,18)/t9-/m1/s1
InChIKeyDHMPPUVVCXOYOY-SECBINFHSA-N
MW283.29 g/mol
LogP0.96
Rot. Bonds6

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

1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 94744608) has the molecular formula C11H20F3N3O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID94744608
Molecular FormulaC11H20F3N3O2
Molecular Weight283.29 g/mol
Exact Mass283.15
IUPAC Name1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCOCCCNC(=O)N[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H20F3N3O2/c1-19-6-2-4-15-10(18)16-9-3-5-17(7-9)8-11(12,13)14/h9H,2-8H2,1H3,(H2,15,16,18)/t9-/m1/s1
InChIKeyDHMPPUVVCXOYOY-SECBINFHSA-N
XLogP0.96
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.96
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 94744608) is 1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is COCCCNC(=O)N[C@@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is DHMPPUVVCXOYOY-SECBINFHSA-N. The full InChI is InChI=1S/C11H20F3N3O2/c1-19-6-2-4-15-10(18)16-9-3-5-17(7-9)8-11(12,13)14/h9H,2-8H2,1H3,(H2,15,16,18)/t9-/m1/s1.
What are the key properties of 1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 283.29 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 94744608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).