[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid

C7H11F3N2O4 — CID 89258355

IUPAC[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESCOC[C@H](NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O4/c1-16-2-4(12-6(14)15)5(13)11-3-7(8,9)10/h4,12H,2-3H2,1H3,(H,11,13)(H,14,15)/t4-/m0/s1
InChIKeyNOTAKNXKQZKCNR-BYPYZUCNSA-N
MW244.17 g/mol
LogP-0.05
Rot. Bonds5

About [(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid

[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (PubChem CID 89258355) has the molecular formula C7H11F3N2O4 and a molecular weight of 244.17 g/mol. Its IUPAC name is [(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
PubChem CID89258355
Molecular FormulaC7H11F3N2O4
Molecular Weight244.17 g/mol
Exact Mass244.07
IUPAC Name[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESCOC[C@H](NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C7H11F3N2O4/c1-16-2-4(12-6(14)15)5(13)11-3-7(8,9)10/h4,12H,2-3H2,1H3,(H,11,13)(H,14,15)/t4-/m0/s1
InChIKeyNOTAKNXKQZKCNR-BYPYZUCNSA-N
XLogP-0.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2,2,3,3-tetrafluoro-3-methoxypropanoyl)-D-alanine
CID 162426256
N-trifluoroacetyl alanyl glycine
CID 137552848
methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate
CID 164673424
l-Seryl-l-serine methyl ester
CID 11830578
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 53688894
(2R)-2-(Acetylamino)-3-(difluoromethoxy)propanoic acid
CID 57539222
(3S)-N,N-dimethylmorpholine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 67429832
2-Acetamido-3-(difluoromethoxy)propanoic acid
CID 76559628
2-amino-3-methoxy-N-(2,2,2-trifluoroethyl)propanamide
CID 81082032
(R)-2-amino-N-(2-hydroxy-ethyl)-propionamide trifluoroacetate
CID 86677924
Glycyl-alanyl-glycine Methyl Ester Trifluoroacetate
CID 86735587
H-Gly-Ser-Ser(Tfa)(Tfa)-OH
CID 87378674

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (CID 89258355) is [(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is COC[C@H](NC(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of [(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The InChIKey is NOTAKNXKQZKCNR-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11F3N2O4/c1-16-2-4(12-6(14)15)5(13)11-3-7(8,9)10/h4,12H,2-3H2,1H3,(H,11,13)(H,14,15)/t4-/m0/s1.
What are the key properties of [(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
[(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid has a molecular weight of 244.17 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methoxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 89258355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).