4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid

C8H13F2NO3 — CID 106178245

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid
SMILESCC(=CCNCC(F)(F)CO)C(=O)O
InChIInChI=1S/C8H13F2NO3/c1-6(7(13)14)2-3-11-4-8(9,10)5-12/h2,11-12H,3-5H2,1H3,(H,13,14)
InChIKeyGRGSANDBXCIGRX-UHFFFAOYSA-N
MW209.19 g/mol
LogP0.23
Rot. Bonds6

About 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid

4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid (PubChem CID 106178245) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid
PubChem CID106178245
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid
SMILESCC(=CCNCC(F)(F)CO)C(=O)O
InChIInChI=1S/C8H13F2NO3/c1-6(7(13)14)2-3-11-4-8(9,10)5-12/h2,11-12H,3-5H2,1H3,(H,13,14)
InChIKeyGRGSANDBXCIGRX-UHFFFAOYSA-N
XLogP0.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid
CID 103256247
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
4-(5-hydroxypentylamino)-2-methylbut-2-enoic acid
CID 107318225
4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
CID 103231137
(Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid
CID 103254149
(Z)-4-[[3-(dimethylamino)-3-oxopropyl]amino]-2-methylbut-2-enoic acid
CID 103244699
4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960
4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-methylbut-2-enoic acid
CID 103255243
4-fluoro-2-methylbut-2-enoic acid
CID 57003998

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid (CID 106178245) is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid is CC(=CCNCC(F)(F)CO)C(=O)O.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is GRGSANDBXCIGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-6(7(13)14)2-3-11-4-8(9,10)5-12/h2,11-12H,3-5H2,1H3,(H,13,14).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid?
4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid has a molecular weight of 209.19 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 106178245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).