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

C17H27F3N4O4 — CID 58651102

IUPACtert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[(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](NC(=O)C(F)(F)F)C2)C1
InChIInChI=1S/C17H27F3N4O4/c1-16(2,3)28-15(27)22(4)12-6-8-24(10-12)14(26)23-7-5-11(9-23)21-13(25)17(18,19)20/h11-12H,5-10H2,1-4H3,(H,21,25)/t11-,12+/m1/s1
InChIKeyXXWKYMRBNFMSIE-NEPJUHHUSA-N
MW408.42 g/mol
LogP1.80
Rot. Bonds2

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

tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 58651102) has the molecular formula C17H27F3N4O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID58651102
Molecular FormulaC17H27F3N4O4
Molecular Weight408.42 g/mol
Exact Mass408.20
IUPAC Nametert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[(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](NC(=O)C(F)(F)F)C2)C1
InChIInChI=1S/C17H27F3N4O4/c1-16(2,3)28-15(27)22(4)12-6-8-24(10-12)14(26)23-7-5-11(9-23)21-13(25)17(18,19)20/h11-12H,5-10H2,1-4H3,(H,21,25)/t11-,12+/m1/s1
InChIKeyXXWKYMRBNFMSIE-NEPJUHHUSA-N
XLogP1.80
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 18725671
Tert-butyl 3-(2,2,2-trifluoroacetamido)pyrrolidine-1-carboxylate
CID 22504302
tert-butyl (3S)-3-[(difluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 57878710
2,2,2-trifluoro-N-[(3R)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetamide
CID 58651055
2,2,2-trifluoro-N-[1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetamide
CID 58651072
2,2,2-trifluoro-N-methyl-N-[(3R)-1-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetamide
CID 58651087
N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 58651092
N-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 58651104
tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate
CID 58651109
tert-butyl N-[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]carbamate
CID 58865808
tert-Butyl-(3R)-3-[(trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 86588261
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 87927898

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[(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-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate (CID 58651102) is tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[(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-[(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-[(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](NC(=O)C(F)(F)F)C2)C1.
What is the InChIKey of tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is XXWKYMRBNFMSIE-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H27F3N4O4/c1-16(2,3)28-15(27)22(4)12-6-8-24(10-12)14(26)23-7-5-11(9-23)21-13(25)17(18,19)20/h11-12H,5-10H2,1-4H3,(H,21,25)/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-methyl-N-[(3S)-1-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 408.42 g/mol, XLogP of 1.80, 2 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-[(3S)-1-[(3R)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58651102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).