cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate

C15H16F3NO4 — CID 11461681

IUPACcis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(NC(=O)OCc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C15H16F3NO4/c1-2-22-12(20)14(8-11(14)15(16,17)18)19-13(21)23-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,19,21)/t11-,14-/m0/s1
InChIKeyTVEBHZKHWRTHLF-FZMZJTMJSA-N
MW331.29 g/mol
LogP2.80
Rot. Bonds5

About cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate

cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 11461681) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID11461681
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Namecis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(NC(=O)OCc2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C15H16F3NO4/c1-2-22-12(20)14(8-11(14)15(16,17)18)19-13(21)23-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,19,21)/t11-,14-/m0/s1
InChIKeyTVEBHZKHWRTHLF-FZMZJTMJSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate (CID 11461681) is cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate is CCOC(=O)[C@]1(NC(=O)OCc2ccccc2)C[C@@H]1C(F)(F)F.
What is the InChIKey of cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is TVEBHZKHWRTHLF-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-2-22-12(20)14(8-11(14)15(16,17)18)19-13(21)23-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,19,21)/t11-,14-/m0/s1.
What are the key properties of cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate?
cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 331.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 11461681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).