tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate

C18H29F3N4O4 — CID 58651109

IUPACtert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)N2CC[C@@H](N(C)C(=O)C(F)(F)F)C2)C1
InChIInChI=1S/C18H29F3N4O4/c1-17(2,3)29-16(28)23(5)13-7-9-25(11-13)15(27)24-8-6-12(10-24)22(4)14(26)18(19,20)21/h12-13H,6-11H2,1-5H3/t12-,13+/m1/s1
InChIKeyZVQJDRSKFNXGIL-OLZOCXBDSA-N
MW422.45 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 58651109) has the molecular formula C18H29F3N4O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID58651109
Molecular FormulaC18H29F3N4O4
Molecular Weight422.45 g/mol
Exact Mass422.21
IUPAC Nametert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)N2CC[C@@H](N(C)C(=O)C(F)(F)F)C2)C1
InChIInChI=1S/C18H29F3N4O4/c1-17(2,3)29-16(28)23(5)13-7-9-25(11-13)15(27)24-8-6-12(10-24)22(4)14(26)18(19,20)21/h12-13H,6-11H2,1-5H3/t12-,13+/m1/s1
InChIKeyZVQJDRSKFNXGIL-OLZOCXBDSA-N
XLogP2.14
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate
CID 58651102
tert-butyl N-methyl-N-[1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate
CID 21034343
tert-butyl N-methyl-N-[1-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate
CID 21034344
tert-butyl N-methyl-N-[1-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]pyrrolidin-3-yl]carbamate
CID 58689004
tert-butyl N-methyl-N-[(3S)-1-[methyl-[(3R)-1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 58689226

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate (CID 58651109) is tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate is CN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)N2CC[C@@H](N(C)C(=O)C(F)(F)F)C2)C1.
What is the InChIKey of tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is ZVQJDRSKFNXGIL-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H29F3N4O4/c1-17(2,3)29-16(28)23(5)13-7-9-25(11-13)15(27)24-8-6-12(10-24)22(4)14(26)18(19,20)21/h12-13H,6-11H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 422.45 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58651109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).