1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid

C10H16F3NO7 — CID 87288485

IUPAC1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)OC(C)OC(=O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15NO5.C2HF3O2/c1-4-12-8(11)14-6(3)13-7(10)5(2)9;3-2(4,5)1(6)7/h5-6H,4,9H2,1-3H3;(H,6,7)/t5-,6?;/m0./s1
InChIKeyZRIHRVWAKQMRFE-GNVLWMSISA-N
MW319.23 g/mol
LogP1.03
Rot. Bonds4

About 1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid

1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid (PubChem CID 87288485) has the molecular formula C10H16F3NO7 and a molecular weight of 319.23 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
PubChem CID87288485
Molecular FormulaC10H16F3NO7
Molecular Weight319.23 g/mol
Exact Mass319.09
IUPAC Name1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)OC(C)OC(=O)[C@H](C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15NO5.C2HF3O2/c1-4-12-8(11)14-6(3)13-7(10)5(2)9;3-2(4,5)1(6)7/h5-6H,4,9H2,1-3H3;(H,6,7)/t5-,6?;/m0./s1
InChIKeyZRIHRVWAKQMRFE-GNVLWMSISA-N
XLogP1.03
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
ethyl 1-propan-2-yloxyethyl carbonate
CID 118149585
1-[1,1-difluoroethyl(1-ethoxycarbonyloxyethoxy)phosphoryl]oxyethyl ethyl carbonate
CID 170229009
bis(1-ethoxycarbonyloxyethyl) hexanedioate
CID 87582906
ethoxycarbonyl (2S)-2-aminopropanoate
CID 57068155
ethyl 1-fluoroethyl carbonate
CID 11491942
ethyl (2R)-2-aminopropanoate;hydrochloride
CID 10236019
4-O-(1-ethoxycarbonyloxyethyl) 1-O-methyl but-2-enedioate
CID 72529787
ethyl N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 172727391
ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid
CID 139023956
ethyl 1-phenoxyethyl carbonate
CID 173360681
nonan-2-amine;2,2,2-trifluoroacetic acid
CID 154996434

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid (CID 87288485) is 1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid is CCOC(=O)OC(C)OC(=O)[C@H](C)N.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is ZRIHRVWAKQMRFE-GNVLWMSISA-N. The full InChI is InChI=1S/C8H15NO5.C2HF3O2/c1-4-12-8(11)14-6(3)13-7(10)5(2)9;3-2(4,5)1(6)7/h5-6H,4,9H2,1-3H3;(H,6,7)/t5-,6?;/m0./s1.
What are the key properties of 1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid?
1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 319.23 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87288485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).