benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C19H25F3N2O5 — CID 175859014

IUPACbenzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCc1ccccc1)N1CCC(OC2CCNC2)CC1
InChIInChI=1S/C17H24N2O3.C2HF3O2/c20-17(21-13-14-4-2-1-3-5-14)19-10-7-15(8-11-19)22-16-6-9-18-12-16;3-2(4,5)1(6)7/h1-5,15-16,18H,6-13H2;(H,6,7)
InChIKeyWHALQZZLRMOLLS-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.80
Rot. Bonds4

About benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid

benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 175859014) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID175859014
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Namebenzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCc1ccccc1)N1CCC(OC2CCNC2)CC1
InChIInChI=1S/C17H24N2O3.C2HF3O2/c20-17(21-13-14-4-2-1-3-5-14)19-10-7-15(8-11-19)22-16-6-9-18-12-16;3-2(4,5)1(6)7/h1-5,15-16,18H,6-13H2;(H,6,7)
InChIKeyWHALQZZLRMOLLS-UHFFFAOYSA-N
XLogP2.80
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 175859014) is benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OCc1ccccc1)N1CCC(OC2CCNC2)CC1.
What is the InChIKey of benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is WHALQZZLRMOLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.C2HF3O2/c20-17(21-13-14-4-2-1-3-5-14)19-10-7-15(8-11-19)22-16-6-9-18-12-16;3-2(4,5)1(6)7/h1-5,15-16,18H,6-13H2;(H,6,7).
What are the key properties of benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 418.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-pyrrolidin-3-yloxypiperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175859014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).