tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate

C11H16F3NO3 — CID 138511267

IUPACtert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate
SMILESCC1=CC(NC(=O)OC(C)(C)C)[C@H]1OC(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-6-5-7(8(6)17-11(12,13)14)15-9(16)18-10(2,3)4/h5,7-8H,1-4H3,(H,15,16)/t7?,8-/m0/s1
InChIKeyQSAVAPVOKNRKTR-MQWKRIRWSA-N
MW267.25 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate

tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate (PubChem CID 138511267) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate
PubChem CID138511267
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nametert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate
SMILESCC1=CC(NC(=O)OC(C)(C)C)[C@H]1OC(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-6-5-7(8(6)17-11(12,13)14)15-9(16)18-10(2,3)4/h5,7-8H,1-4H3,(H,15,16)/t7?,8-/m0/s1
InChIKeyQSAVAPVOKNRKTR-MQWKRIRWSA-N
XLogP2.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate (CID 138511267) is tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate is CC1=CC(NC(=O)OC(C)(C)C)[C@H]1OC(F)(F)F.
What is the InChIKey of tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate?
The InChIKey is QSAVAPVOKNRKTR-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-6-5-7(8(6)17-11(12,13)14)15-9(16)18-10(2,3)4/h5,7-8H,1-4H3,(H,15,16)/t7?,8-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate?
tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate has a molecular weight of 267.25 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate is sourced from PubChem (CID 138511267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).