tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate

C16H26F3N3O4 — CID 124732387

IUPACtert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate
SMILESC[C@H](CNC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26F3N3O4/c1-10(21(5)14(25)26-15(2,3)4)7-20-13(24)11-6-12(23)22(8-11)9-16(17,18)19/h10-11H,6-9H2,1-5H3,(H,20,24)/t10-,11-/m1/s1
InChIKeyJNEFGVXAOCDZKM-GHMZBOCLSA-N
MW381.40 g/mol
LogP1.77
Rot. Bonds5

About tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate

tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate (PubChem CID 124732387) has the molecular formula C16H26F3N3O4 and a molecular weight of 381.40 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate
PubChem CID124732387
Molecular FormulaC16H26F3N3O4
Molecular Weight381.40 g/mol
Exact Mass381.19
IUPAC Nametert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate
SMILESC[C@H](CNC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26F3N3O4/c1-10(21(5)14(25)26-15(2,3)4)7-20-13(24)11-6-12(23)22(8-11)9-16(17,18)19/h10-11H,6-9H2,1-5H3,(H,20,24)/t10-,11-/m1/s1
InChIKeyJNEFGVXAOCDZKM-GHMZBOCLSA-N
XLogP1.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate (CID 124732387) is tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate is C[C@H](CNC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate?
The InChIKey is JNEFGVXAOCDZKM-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H26F3N3O4/c1-10(21(5)14(25)26-15(2,3)4)7-20-13(24)11-6-12(23)22(8-11)9-16(17,18)19/h10-11H,6-9H2,1-5H3,(H,20,24)/t10-,11-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate has a molecular weight of 381.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2R)-1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 124732387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).