3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C9H15F2NO4 — CID 50986491

IUPAC3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCC(F)(F)CC(=O)O
InChIInChI=1S/C9H15F2NO4/c1-8(2,3)16-7(15)12-5-9(10,11)4-6(13)14/h4-5H2,1-3H3,(H,12,15)(H,13,14)
InChIKeySHPUQCXPJRHLEK-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.62
Rot. Bonds4

About 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 50986491) has the molecular formula C9H15F2NO4 and a molecular weight of 239.22 g/mol. Its IUPAC name is 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID50986491
Molecular FormulaC9H15F2NO4
Molecular Weight239.22 g/mol
Exact Mass239.10
IUPAC Name3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NCC(F)(F)CC(=O)O
InChIInChI=1S/C9H15F2NO4/c1-8(2,3)16-7(15)12-5-9(10,11)4-6(13)14/h4-5H2,1-3H3,(H,12,15)(H,13,14)
InChIKeySHPUQCXPJRHLEK-UHFFFAOYSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142350592
2,2-difluoro-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 178200641
tert-butyl N-(2,2-difluoro-3-oxobutyl)carbamate
CID 129292881
tert-butyl N-[2,2-difluoro-3-(2-methylpropylamino)propyl]carbamate
CID 104953993
tert-butyl N-[(2R)-2-amino-3,3,3-trifluoro-2-methylpropyl]carbamate
CID 178201471
tert-butyl N-[3-(butan-2-ylamino)-2,2-difluoropropyl]carbamate
CID 104955597
2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66174172
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
tert-butyl N-[3-(dicyclopropylmethylamino)-2,2-difluoropropyl]carbamate
CID 104955558
tert-butyl N-[3-(cycloheptylamino)-2,2-difluoropropyl]carbamate
CID 107257366
tert-butyl N-[2-(cyanomethylamino)-2-methylpropyl]carbamate
CID 131182277
tert-butyl N-[2-methyl-2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]disulfanyl]propyl]carbamate
CID 140880756

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 50986491) is 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NCC(F)(F)CC(=O)O.
What is the InChIKey of 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is SHPUQCXPJRHLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO4/c1-8(2,3)16-7(15)12-5-9(10,11)4-6(13)14/h4-5H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 239.22 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 50986491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).