tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

C34H46F3N3O6 — CID 157155976

IUPACtert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H45N3O4.C2HF3O2/c1-32(2,3)39-31(38)35-24-28(36)22-29(35)30(37)34(23-27-13-8-5-9-14-27)18-10-17-33-19-15-26(16-20-33)21-25-11-6-4-7-12-25;3-2(4,5)1(6)7/h4-9,11-14,26,28-29,36H,10,15-24H2,1-3H3;(H,6,7)/t28-,29+;/m1./s1
InChIKeyALURBIIAFGJDAR-XZVFQGBBSA-N
MW649.75 g/mol
LogP5.36
Rot. Bonds9

About tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 157155976) has the molecular formula C34H46F3N3O6 and a molecular weight of 649.75 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID157155976
Molecular FormulaC34H46F3N3O6
Molecular Weight649.75 g/mol
Exact Mass649.33
IUPAC Nametert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H45N3O4.C2HF3O2/c1-32(2,3)39-31(38)35-24-28(36)22-29(35)30(37)34(23-27-13-8-5-9-14-27)18-10-17-33-19-15-26(16-20-33)21-25-11-6-4-7-12-25;3-2(4,5)1(6)7/h4-9,11-14,26,28-29,36H,10,15-24H2,1-3H3;(H,6,7)/t28-,29+;/m1./s1
InChIKeyALURBIIAFGJDAR-XZVFQGBBSA-N
XLogP5.36
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 162114410
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18538520
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676663
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68990901
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
(2S,5S)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90085923
(5R)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 154705485
(2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid
CID 23519800
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 124633563
tert-butyl (2R,4R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 95769148
N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 514982

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 157155976) is tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ALURBIIAFGJDAR-XZVFQGBBSA-N. The full InChI is InChI=1S/C32H45N3O4.C2HF3O2/c1-32(2,3)39-31(38)35-24-28(36)22-29(35)30(37)34(23-27-13-8-5-9-14-27)18-10-17-33-19-15-26(16-20-33)21-25-11-6-4-7-12-25;3-2(4,5)1(6)7/h4-9,11-14,26,28-29,36H,10,15-24H2,1-3H3;(H,6,7)/t28-,29+;/m1./s1.
What are the key properties of tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 649.75 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157155976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).