(3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C20H30F3N3O6 — CID 159796721

IUPAC(3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C1.O=C(NC1CC1)[C@H]1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C10H13F3N2O2.C10H17NO4/c11-10(12,13)9(17)15-4-3-6(5-15)8(16)14-7-1-2-7;1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h6-7H,1-5H2,(H,14,16);7H,4-6H2,1-3H3,(H,12,13)/t6-;7-/m00/s1
InChIKeyNJGNAFMBERDBDZ-NMNGKWJYSA-N
MW465.47 g/mol
LogP2.00
Rot. Bonds3

About (3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 159796721) has the molecular formula C20H30F3N3O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID159796721
Molecular FormulaC20H30F3N3O6
Molecular Weight465.47 g/mol
Exact Mass465.21
IUPAC Name(3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C1.O=C(NC1CC1)[C@H]1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C10H13F3N2O2.C10H17NO4/c11-10(12,13)9(17)15-4-3-6(5-15)8(16)14-7-1-2-7;1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h6-7H,1-5H2,(H,14,16);7H,4-6H2,1-3H3,(H,12,13)/t6-;7-/m00/s1
InChIKeyNJGNAFMBERDBDZ-NMNGKWJYSA-N
XLogP2.00
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

N-cyclopropyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344179
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567
N-(1-acetylpiperidin-4-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110715002
tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate
CID 139459619
tert-butyl 3-(nitrosocarbamoyl)pyrrolidine-1-carboxylate
CID 175135124
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119028566
tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate
CID 171082396
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
CID 102216136
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
CID 44828647
tert-butyl (3S)-3-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate
CID 51930968
tert-butyl 2-(cyclopropylcarbamoyl)morpholine-4-carboxylate
CID 59494690

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 159796721) is (3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C1.O=C(NC1CC1)[C@H]1CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of (3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NJGNAFMBERDBDZ-NMNGKWJYSA-N. The full InChI is InChI=1S/C10H13F3N2O2.C10H17NO4/c11-10(12,13)9(17)15-4-3-6(5-15)8(16)14-7-1-2-7;1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h6-7H,1-5H2,(H,14,16);7H,4-6H2,1-3H3,(H,12,13)/t6-;7-/m00/s1.
What are the key properties of (3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 465.47 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopropyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159796721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).