tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate

C16H21F3N4O4S — CID 11441600

IUPACtert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N1CCC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C16H21F3N4O4S/c1-8-10(28-13(20-8)22-14(26)27-15(2,3)4)11(24)23-6-5-9(7-23)21-12(25)16(17,18)19/h9H,5-7H2,1-4H3,(H,21,25)(H,20,22,26)
InChIKeyMRZNFJXOHKITOD-UHFFFAOYSA-N
MW422.43 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 11441600) has the molecular formula C16H21F3N4O4S and a molecular weight of 422.43 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate
PubChem CID11441600
Molecular FormulaC16H21F3N4O4S
Molecular Weight422.43 g/mol
Exact Mass422.12
IUPAC Nametert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N1CCC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C16H21F3N4O4S/c1-8-10(28-13(20-8)22-14(26)27-15(2,3)4)11(24)23-6-5-9(7-23)21-12(25)16(17,18)19/h9H,5-7H2,1-4H3,(H,21,25)(H,20,22,26)
InChIKeyMRZNFJXOHKITOD-UHFFFAOYSA-N
XLogP2.69
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate (CID 11441600) is tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate is Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)N1CCC(NC(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is MRZNFJXOHKITOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O4S/c1-8-10(28-13(20-8)22-14(26)27-15(2,3)4)11(24)23-6-5-9(7-23)21-12(25)16(17,18)19/h9H,5-7H2,1-4H3,(H,21,25)(H,20,22,26).
What are the key properties of tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 422.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-5-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 11441600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).