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

C6H9F3N2O3 — CID 89258356

IUPAC[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C6H9F3N2O3/c1-3(11-5(13)14)4(12)10-2-6(7,8)9/h3,11H,2H2,1H3,(H,10,12)(H,13,14)/t3-/m0/s1
InChIKeyWWJPODIDNYDUMJ-VKHMYHEASA-N
MW214.14 g/mol
LogP0.32
Rot. Bonds3

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

[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (PubChem CID 89258356) has the molecular formula C6H9F3N2O3 and a molecular weight of 214.14 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
PubChem CID89258356
Molecular FormulaC6H9F3N2O3
Molecular Weight214.14 g/mol
Exact Mass214.06
IUPAC Name[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C6H9F3N2O3/c1-3(11-5(13)14)4(12)10-2-6(7,8)9/h3,11H,2H2,1H3,(H,10,12)(H,13,14)/t3-/m0/s1
InChIKeyWWJPODIDNYDUMJ-VKHMYHEASA-N
XLogP0.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825
L-alanyl-L-alanine trifluoroacetate
CID 49796171
(R)-2-((R)-2-Aminopropanamido)propanoic acid 2,2,2-trifluoroacetate
CID 49796169
N-trifluoroacetyl alanyl glycine
CID 137552848
N-(Trifluoroacetyl)-L-alanyl-L-alanine
CID 13798981
[1-Oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid
CID 19379994
2-amino-N,N-dipropylpropanamide;2,2,2-trifluoroacetic acid
CID 19827986
3-(2-Aminopropanoylamino)-4,4-difluorobutanoic acid
CID 20508354
N-(1-amino-1-oxopropan-2-yl)-3,3,3-trifluoropropanamide
CID 21865721
2-[(2,2,2-Trifluoroacetyl)amino]propanamide
CID 21865727
2,2,2-trifluoroethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 21865819
2-amino-N,N-dimethylpropanamide;2,2,2-trifluoroacetic acid
CID 22411341

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (CID 89258356) is [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The InChIKey is WWJPODIDNYDUMJ-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9F3N2O3/c1-3(11-5(13)14)4(12)10-2-6(7,8)9/h3,11H,2H2,1H3,(H,10,12)(H,13,14)/t3-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid has a molecular weight of 214.14 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 89258356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).