tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate

C11H19F3N2O2 — CID 71104632

IUPACtert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
SMILESCN1C[C@@H](C(F)(F)F)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)15-8-6-16(4)5-7(8)11(12,13)14/h7-8H,5-6H2,1-4H3,(H,15,17)/t7-,8-/m1/s1
InChIKeyJUQUTLVKQVHQOH-HTQZYQBOSA-N
MW268.28 g/mol
LogP2.00
Rot. Bonds1

About tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate (PubChem CID 71104632) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
PubChem CID71104632
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Nametert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
SMILESCN1C[C@@H](C(F)(F)F)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)15-8-6-16(4)5-7(8)11(12,13)14/h7-8H,5-6H2,1-4H3,(H,15,17)/t7-,8-/m1/s1
InChIKeyJUQUTLVKQVHQOH-HTQZYQBOSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate (CID 71104632) is tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate is CN1C[C@@H](C(F)(F)F)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is JUQUTLVKQVHQOH-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)15-8-6-16(4)5-7(8)11(12,13)14/h7-8H,5-6H2,1-4H3,(H,15,17)/t7-,8-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 268.28 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71104632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).