3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H19F2NO4 — CID 138987941

IUPAC3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)C1CC(F)(F)C1
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-8(4-9(16)17)7-5-12(13,14)6-7/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyDJVKKSZGTJWAHS-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.40
Rot. Bonds4

About 3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 138987941) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID138987941
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)C1CC(F)(F)C1
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-8(4-9(16)17)7-5-12(13,14)6-7/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyDJVKKSZGTJWAHS-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 138987941) is 3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)C1CC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DJVKKSZGTJWAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-8(4-9(16)17)7-5-12(13,14)6-7/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 279.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 138987941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).