3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid

C13H14F3NO5 — CID 175256770

IUPAC3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)OCC(F)(F)F
InChIInChI=1S/C13H14F3NO5/c14-13(15,16)8-22-10(6-11(18)19)17-12(20)21-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,20)(H,18,19)
InChIKeyZVJVFTPCTPPXCS-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.29
Rot. Bonds7

About 3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid

3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid (PubChem CID 175256770) has the molecular formula C13H14F3NO5 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid.

Molecular Properties

Compound Name3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid
PubChem CID175256770
Molecular FormulaC13H14F3NO5
Molecular Weight321.25 g/mol
Exact Mass321.08
IUPAC Name3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)OCC(F)(F)F
InChIInChI=1S/C13H14F3NO5/c14-13(15,16)8-22-10(6-11(18)19)17-12(20)21-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,20)(H,18,19)
InChIKeyZVJVFTPCTPPXCS-UHFFFAOYSA-N
XLogP2.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 102506148
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
CID 102186503
5-amino-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 152765825
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911

Frequently Asked Questions

What is the IUPAC name of 3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid?
The IUPAC name of 3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid (CID 175256770) is 3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid.
What is the SMILES notation for 3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid?
The canonical SMILES for 3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)OCC(F)(F)F.
What is the InChIKey of 3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid?
The InChIKey is ZVJVFTPCTPPXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5/c14-13(15,16)8-22-10(6-11(18)19)17-12(20)21-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,20)(H,18,19).
What are the key properties of 3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid?
3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid has a molecular weight of 321.25 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid is sourced from PubChem (CID 175256770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).