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

C13H14F3NO4 — CID 40573861

IUPACethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-2-20-11(18)10(13(14,15)16)17-12(19)21-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,17,19)/t10-/m1/s1
InChIKeySMCDAJVQRNYHRN-SNVBAGLBSA-N
MW305.25 g/mol
LogP2.41
Rot. Bonds5

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

ethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 40573861) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is ethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID40573861
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Nameethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-2-20-11(18)10(13(14,15)16)17-12(19)21-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,17,19)/t10-/m1/s1
InChIKeySMCDAJVQRNYHRN-SNVBAGLBSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate (CID 40573861) is ethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is SMCDAJVQRNYHRN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-2-20-11(18)10(13(14,15)16)17-12(19)21-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,17,19)/t10-/m1/s1.
What are the key properties of ethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate?
ethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 305.25 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 40573861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).