3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid

C11H18FNO4 — CID 69372005

IUPAC3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid
SMILESCCCC(F)OC(=O)NC(CC(=O)O)C1CC1
InChIInChI=1S/C11H18FNO4/c1-2-3-9(12)17-11(16)13-8(6-10(14)15)7-4-5-7/h7-9H,2-6H2,1H3,(H,13,16)(H,14,15)
InChIKeyCADBASQDSVSCDM-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.06
Rot. Bonds7

About 3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid

3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid (PubChem CID 69372005) has the molecular formula C11H18FNO4 and a molecular weight of 247.27 g/mol. Its IUPAC name is 3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid
PubChem CID69372005
Molecular FormulaC11H18FNO4
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Name3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid
SMILESCCCC(F)OC(=O)NC(CC(=O)O)C1CC1
InChIInChI=1S/C11H18FNO4/c1-2-3-9(12)17-11(16)13-8(6-10(14)15)7-4-5-7/h7-9H,2-6H2,1H3,(H,13,16)(H,14,15)
InChIKeyCADBASQDSVSCDM-UHFFFAOYSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid (CID 69372005) is 3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid is CCCC(F)OC(=O)NC(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid?
The InChIKey is CADBASQDSVSCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO4/c1-2-3-9(12)17-11(16)13-8(6-10(14)15)7-4-5-7/h7-9H,2-6H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid?
3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid has a molecular weight of 247.27 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid is sourced from PubChem (CID 69372005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).