tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C31H41F3N4O6 — CID 162255059

IUPACtert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1.O=C(NC[C@@H]1CCCN1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3.C12H16N2O.C2HF3O2/c1-17(2,3)22-16(21)19-11-7-10-14(19)12-18-15(20)13-8-5-4-6-9-13;15-12(10-5-2-1-3-6-10)14-9-11-7-4-8-13-11;3-2(4,5)1(6)7/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,20);1-3,5-6,11,13H,4,7-9H2,(H,14,15);(H,6,7)/t14-;11-;/m00./s1
InChIKeyZNAYNDYNTORFIU-QYQBPCCFSA-N
MW622.69 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 162255059) has the molecular formula C31H41F3N4O6 and a molecular weight of 622.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID162255059
Molecular FormulaC31H41F3N4O6
Molecular Weight622.69 g/mol
Exact Mass622.30
IUPAC Nametert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1.O=C(NC[C@@H]1CCCN1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3.C12H16N2O.C2HF3O2/c1-17(2,3)22-16(21)19-11-7-10-14(19)12-18-15(20)13-8-5-4-6-9-13;15-12(10-5-2-1-3-6-10)14-9-11-7-4-8-13-11;3-2(4,5)1(6)7/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,20);1-3,5-6,11,13H,4,7-9H2,(H,14,15);(H,6,7)/t14-;11-;/m00./s1
InChIKeyZNAYNDYNTORFIU-QYQBPCCFSA-N
XLogP4.62
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.69
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 162255059) is tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1.O=C(NC[C@@H]1CCCN1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZNAYNDYNTORFIU-QYQBPCCFSA-N. The full InChI is InChI=1S/C17H24N2O3.C12H16N2O.C2HF3O2/c1-17(2,3)22-16(21)19-11-7-10-14(19)12-18-15(20)13-8-5-4-6-9-13;15-12(10-5-2-1-3-6-10)14-9-11-7-4-8-13-11;3-2(4,5)1(6)7/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,20);1-3,5-6,11,13H,4,7-9H2,(H,14,15);(H,6,7)/t14-;11-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 622.69 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzamidomethyl)pyrrolidine-1-carboxylate;N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162255059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).