1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea

C13H26FN3O — CID 118591728

IUPAC1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea
SMILESCC[C@@H](F)CN1CC[C@@H](NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C13H26FN3O/c1-5-10(14)8-17-7-6-11(9-17)15-12(18)16-13(2,3)4/h10-11H,5-9H2,1-4H3,(H2,15,16,18)/t10-,11-/m1/s1
InChIKeyVRTJGILTBRKFAV-GHMZBOCLSA-N
MW259.37 g/mol
LogP1.91
Rot. Bonds4

About 1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea

1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea (PubChem CID 118591728) has the molecular formula C13H26FN3O and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea
PubChem CID118591728
Molecular FormulaC13H26FN3O
Molecular Weight259.37 g/mol
Exact Mass259.21
IUPAC Name1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea
SMILESCC[C@@H](F)CN1CC[C@@H](NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C13H26FN3O/c1-5-10(14)8-17-7-6-11(9-17)15-12(18)16-13(2,3)4/h10-11H,5-9H2,1-4H3,(H2,15,16,18)/t10-,11-/m1/s1
InChIKeyVRTJGILTBRKFAV-GHMZBOCLSA-N
XLogP1.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea (CID 118591728) is 1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea is CC[C@@H](F)CN1CC[C@@H](NC(=O)NC(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea?
The InChIKey is VRTJGILTBRKFAV-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H26FN3O/c1-5-10(14)8-17-7-6-11(9-17)15-12(18)16-13(2,3)4/h10-11H,5-9H2,1-4H3,(H2,15,16,18)/t10-,11-/m1/s1.
What are the key properties of 1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea?
1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea has a molecular weight of 259.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3R)-1-[(2R)-2-fluorobutyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 118591728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).