tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate

C13H19F3N2O2 — CID 175520064

IUPACtert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate
SMILESC[C@H](CNC(=O)OC(C)(C)C)n1cccc1C(F)(F)F
InChIInChI=1S/C13H19F3N2O2/c1-9(8-17-11(19)20-12(2,3)4)18-7-5-6-10(18)13(14,15)16/h5-7,9H,8H2,1-4H3,(H,17,19)/t9-/m1/s1
InChIKeyBJJGGJZWUQKYJY-SECBINFHSA-N
MW292.30 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate

tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate (PubChem CID 175520064) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate
PubChem CID175520064
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Nametert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate
SMILESC[C@H](CNC(=O)OC(C)(C)C)n1cccc1C(F)(F)F
InChIInChI=1S/C13H19F3N2O2/c1-9(8-17-11(19)20-12(2,3)4)18-7-5-6-10(18)13(14,15)16/h5-7,9H,8H2,1-4H3,(H,17,19)/t9-/m1/s1
InChIKeyBJJGGJZWUQKYJY-SECBINFHSA-N
XLogP3.59
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
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tert-butyl N-[(2R)-2-aminopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate (CID 175520064) is tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate is C[C@H](CNC(=O)OC(C)(C)C)n1cccc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate?
The InChIKey is BJJGGJZWUQKYJY-SECBINFHSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c1-9(8-17-11(19)20-12(2,3)4)18-7-5-6-10(18)13(14,15)16/h5-7,9H,8H2,1-4H3,(H,17,19)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate?
tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate has a molecular weight of 292.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[2-(trifluoromethyl)pyrrol-1-yl]propyl]carbamate is sourced from PubChem (CID 175520064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).