propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

C9H12F5NO3 — CID 22213118

IUPACpropan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCC(C)OC(=O)[C@@H](C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c1-4(2)18-6(16)5(3)15-7(17)8(10,11)9(12,13)14/h4-5H,1-3H3,(H,15,17)/t5-/m1/s1
InChIKeyDWKXJNNWAZKFGK-RXMQYKEDSA-N
MW277.19 g/mol
LogP1.64
Rot. Bonds4

About propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 22213118) has the molecular formula C9H12F5NO3 and a molecular weight of 277.19 g/mol. Its IUPAC name is propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID22213118
Molecular FormulaC9H12F5NO3
Molecular Weight277.19 g/mol
Exact Mass277.07
IUPAC Namepropan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCC(C)OC(=O)[C@@H](C)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO3/c1-4(2)18-6(16)5(3)15-7(17)8(10,11)9(12,13)14/h4-5H,1-3H3,(H,15,17)/t5-/m1/s1
InChIKeyDWKXJNNWAZKFGK-RXMQYKEDSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)glycinate
CID 4157408
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
CID 91979311
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
Isopropyl [(trifluoroacetyl)amino]acetate
CID 529794
N,O-Bis(2,2,2-trifluoroacetyl)-L-threonine methyl ester
CID 129659952
N-Tfa-L-Alanine methyl ester
CID 14389996
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 54355926
l-Valine, n-heptafluorobutyryl-, propyl ester
CID 622604
l-Alanine, N-(heptafluorobutyryl)-, butyl ester
CID 6425702
Serine, trifluoroacetyl-isopropyl ester
CID 6430298

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 22213118) is propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CC(C)OC(=O)[C@@H](C)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is DWKXJNNWAZKFGK-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12F5NO3/c1-4(2)18-6(16)5(3)15-7(17)8(10,11)9(12,13)14/h4-5H,1-3H3,(H,15,17)/t5-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 277.19 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 22213118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).