(1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol

C8H14F3NO5 — CID 91169602

IUPAC(1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol
SMILESCCOC(=O)C(C)NC(=O)O.OCC(F)(F)F
InChIInChI=1S/C6H11NO4.C2H3F3O/c1-3-11-5(8)4(2)7-6(9)10;3-2(4,5)1-6/h4,7H,3H2,1-2H3,(H,9,10);6H,1H2
InChIKeySBOLONNHIQQDNW-UHFFFAOYSA-N
MW261.20 g/mol
LogP0.75
Rot. Bonds3

About (1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol

(1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol (PubChem CID 91169602) has the molecular formula C8H14F3NO5 and a molecular weight of 261.20 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol
PubChem CID91169602
Molecular FormulaC8H14F3NO5
Molecular Weight261.20 g/mol
Exact Mass261.08
IUPAC Name(1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol
SMILESCCOC(=O)C(C)NC(=O)O.OCC(F)(F)F
InChIInChI=1S/C6H11NO4.C2H3F3O/c1-3-11-5(8)4(2)7-6(9)10;3-2(4,5)1-6/h4,7H,3H2,1-2H3,(H,9,10);6H,1H2
InChIKeySBOLONNHIQQDNW-UHFFFAOYSA-N
XLogP0.75
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 382509
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
methyl N-trifluoroacetylserinate
CID 14390005
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
Methyl 2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 4330731
l-Alanine, N-ethoxycarbonyl-, ethyl ester
CID 6422303
n-Carboxy-l-alanine anhydride
CID 87730064
[1-[2-(Carboxyamino)propanoyloxy]-1-oxopropan-2-yl]carbamic acid
CID 129651876
Ser, butyl ester, TFA
CID 520052
Alanine, N-(trifluoroacetyl)-, butyl ester, L-
CID 520169
Ethyl 2-acetamido-3,3,3-trifluoropropanoate
CID 4168997
Ethyl 3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 4341681

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol (CID 91169602) is (1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol is CCOC(=O)C(C)NC(=O)O.OCC(F)(F)F.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol?
The InChIKey is SBOLONNHIQQDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4.C2H3F3O/c1-3-11-5(8)4(2)7-6(9)10;3-2(4,5)1-6/h4,7H,3H2,1-2H3,(H,9,10);6H,1H2.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol?
(1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol has a molecular weight of 261.20 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl)carbamic acid;2,2,2-trifluoroethanol is sourced from PubChem (CID 91169602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).