methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate

C16H17BrF3NO3 — CID 172561292

IUPACmethyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C(=O)NC[C@H](c2ccc(Br)cc2)C(F)(F)F)C1
InChIInChI=1S/C16H17BrF3NO3/c1-24-15(23)11-6-10(7-11)14(22)21-8-13(16(18,19)20)9-2-4-12(17)5-3-9/h2-5,10-11,13H,6-8H2,1H3,(H,21,22)/t10?,11?,13-/m1/s1
InChIKeyTXJQOHDLMUWEQG-GCZXYKMCSA-N
MW408.21 g/mol
LogP3.41
Rot. Bonds5

About methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate

methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 172561292) has the molecular formula C16H17BrF3NO3 and a molecular weight of 408.21 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate
PubChem CID172561292
Molecular FormulaC16H17BrF3NO3
Molecular Weight408.21 g/mol
Exact Mass407.03
IUPAC Namemethyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C(=O)NC[C@H](c2ccc(Br)cc2)C(F)(F)F)C1
InChIInChI=1S/C16H17BrF3NO3/c1-24-15(23)11-6-10(7-11)14(22)21-8-13(16(18,19)20)9-2-4-12(17)5-3-9/h2-5,10-11,13H,6-8H2,1H3,(H,21,22)/t10?,11?,13-/m1/s1
InChIKeyTXJQOHDLMUWEQG-GCZXYKMCSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate (CID 172561292) is methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate is COC(=O)C1CC(C(=O)NC[C@H](c2ccc(Br)cc2)C(F)(F)F)C1.
What is the InChIKey of methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is TXJQOHDLMUWEQG-GCZXYKMCSA-N. The full InChI is InChI=1S/C16H17BrF3NO3/c1-24-15(23)11-6-10(7-11)14(22)21-8-13(16(18,19)20)9-2-4-12(17)5-3-9/h2-5,10-11,13H,6-8H2,1H3,(H,21,22)/t10?,11?,13-/m1/s1.
What are the key properties of methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate?
methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 408.21 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-(4-bromophenyl)-3,3,3-trifluoropropyl]carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 172561292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).