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

C12H12F3NO4 — CID 10541570

IUPACmethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO4/c1-19-10(17)9(12(13,14)15)16-11(18)20-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)/t9-/m1/s1
InChIKeyULHMLACUUBNDDD-SECBINFHSA-N
MW291.23 g/mol
LogP2.02
Rot. Bonds4

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

methyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 10541570) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID10541570
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Namemethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO4/c1-19-10(17)9(12(13,14)15)16-11(18)20-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)/t9-/m1/s1
InChIKeyULHMLACUUBNDDD-SECBINFHSA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate (CID 10541570) is methyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ULHMLACUUBNDDD-SECBINFHSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-19-10(17)9(12(13,14)15)16-11(18)20-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,16,18)/t9-/m1/s1.
What are the key properties of methyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 291.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10541570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).