ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid

C24H38F3N3O6 — CID 70111856

IUPACethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H37N3O4.C2HF3O2/c1-2-29-22(28)19-6-4-14-25(16-19)21(27)18-5-3-13-24(15-18)20(26)8-7-17-9-11-23-12-10-17;3-2(4,5)1(6)7/h17-19,23H,2-16H2,1H3;(H,6,7)/t18?,19-;/m1./s1
InChIKeyALURZYKOPWDCOZ-SQTGWKPBSA-N
MW521.58 g/mol
LogP2.44
Rot. Bonds6

About ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 70111856) has the molecular formula C24H38F3N3O6 and a molecular weight of 521.58 g/mol. Its IUPAC name is ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID70111856
Molecular FormulaC24H38F3N3O6
Molecular Weight521.58 g/mol
Exact Mass521.27
IUPAC Nameethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H37N3O4.C2HF3O2/c1-2-29-22(28)19-6-4-14-25(16-19)21(27)18-5-3-13-24(15-18)20(26)8-7-17-9-11-23-12-10-17;3-2(4,5)1(6)7/h17-19,23H,2-16H2,1H3;(H,6,7)/t18?,19-;/m1./s1
InChIKeyALURZYKOPWDCOZ-SQTGWKPBSA-N
XLogP2.44
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 70111856) is ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)[C@@H]1CCCN(C(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ALURZYKOPWDCOZ-SQTGWKPBSA-N. The full InChI is InChI=1S/C22H37N3O4.C2HF3O2/c1-2-29-22(28)19-6-4-14-25(16-19)21(27)18-5-3-13-24(15-18)20(26)8-7-17-9-11-23-12-10-17;3-2(4,5)1(6)7/h17-19,23H,2-16H2,1H3;(H,6,7)/t18?,19-;/m1./s1.
What are the key properties of ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 521.58 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70111856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).