trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate

C14H14F3NO3 — CID 138980847

IUPACtrans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(N)=O)C[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-2-21-11(20)12(10(18)19)8-13(12,14(15,16)17)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,18,19)/t12-,13-/m1/s1
InChIKeyCTLQPEFNNYJTND-CHWSQXEVSA-N
MW301.26 g/mol
LogP1.93
Rot. Bonds4

About trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 138980847) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID138980847
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Nametrans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C(N)=O)C[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-2-21-11(20)12(10(18)19)8-13(12,14(15,16)17)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,18,19)/t12-,13-/m1/s1
InChIKeyCTLQPEFNNYJTND-CHWSQXEVSA-N
XLogP1.93
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate (CID 138980847) is trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate is CCOC(=O)[C@]1(C(N)=O)C[C@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is CTLQPEFNNYJTND-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-2-21-11(20)12(10(18)19)8-13(12,14(15,16)17)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,18,19)/t12-,13-/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 301.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-1-carbamoyl-2-phenyl-2-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 138980847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).