tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate

C12H22F3NO2S — CID 130236662

IUPACtert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate
SMILESCC[C@H](CSCCC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22F3NO2S/c1-5-9(8-19-7-6-12(13,14)15)16-10(17)18-11(2,3)4/h9H,5-8H2,1-4H3,(H,16,17)/t9-/m1/s1
InChIKeyNTDVDCFHESTWBX-SECBINFHSA-N
MW301.37 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate

tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate (PubChem CID 130236662) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate
PubChem CID130236662
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Nametert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate
SMILESCC[C@H](CSCCC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22F3NO2S/c1-5-9(8-19-7-6-12(13,14)15)16-10(17)18-11(2,3)4/h9H,5-8H2,1-4H3,(H,16,17)/t9-/m1/s1
InChIKeyNTDVDCFHESTWBX-SECBINFHSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate (CID 130236662) is tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate is CC[C@H](CSCCC(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate?
The InChIKey is NTDVDCFHESTWBX-SECBINFHSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-5-9(8-19-7-6-12(13,14)15)16-10(17)18-11(2,3)4/h9H,5-8H2,1-4H3,(H,16,17)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate has a molecular weight of 301.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]carbamate is sourced from PubChem (CID 130236662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).