methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

C12H12F3NO5 — CID 3237406

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(O)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO5/c1-20-9(17)11(19,12(13,14)15)16-10(18)21-7-8-5-3-2-4-6-8/h2-6,19H,7H2,1H3,(H,16,18)
InChIKeyMOLRVRSQBNZTTO-UHFFFAOYSA-N
MW307.22 g/mol
LogP1.34
Rot. Bonds4

About methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 3237406) has the molecular formula C12H12F3NO5 and a molecular weight of 307.22 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID3237406
Molecular FormulaC12H12F3NO5
Molecular Weight307.22 g/mol
Exact Mass307.07
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(O)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO5/c1-20-9(17)11(19,12(13,14)15)16-10(18)21-7-8-5-3-2-4-6-8/h2-6,19H,7H2,1H3,(H,16,18)
InChIKeyMOLRVRSQBNZTTO-UHFFFAOYSA-N
XLogP1.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (CID 3237406) is methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(O)(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is MOLRVRSQBNZTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO5/c1-20-9(17)11(19,12(13,14)15)16-10(18)21-7-8-5-3-2-4-6-8/h2-6,19H,7H2,1H3,(H,16,18).
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 307.22 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 3237406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).