[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate

C23H22FN3O3 — CID 90928713

IUPAC[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)Oc1ccc(N2CCC(Oc3ccccc3F)C2)nc1
InChIInChI=1S/C23H22FN3O3/c24-20-8-4-5-9-21(20)29-19-12-13-27(16-19)22-11-10-18(15-25-22)30-23(28)26-14-17-6-2-1-3-7-17/h1-11,15,19H,12-14,16H2,(H,26,28)
InChIKeyIWSVLGRKTRKFKM-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.17
Rot. Bonds6

About [6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate

[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate (PubChem CID 90928713) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is [6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate.

Molecular Properties

Compound Name[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate
PubChem CID90928713
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)Oc1ccc(N2CCC(Oc3ccccc3F)C2)nc1
InChIInChI=1S/C23H22FN3O3/c24-20-8-4-5-9-21(20)29-19-12-13-27(16-19)22-11-10-18(15-25-22)30-23(28)26-14-17-6-2-1-3-7-17/h1-11,15,19H,12-14,16H2,(H,26,28)
InChIKeyIWSVLGRKTRKFKM-UHFFFAOYSA-N
XLogP4.17
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate?
The IUPAC name of [6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate (CID 90928713) is [6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate.
What is the SMILES notation for [6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate?
The canonical SMILES for [6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate is O=C(NCc1ccccc1)Oc1ccc(N2CCC(Oc3ccccc3F)C2)nc1.
What is the InChIKey of [6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate?
The InChIKey is IWSVLGRKTRKFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-20-8-4-5-9-21(20)29-19-12-13-27(16-19)22-11-10-18(15-25-22)30-23(28)26-14-17-6-2-1-3-7-17/h1-11,15,19H,12-14,16H2,(H,26,28).
What are the key properties of [6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate?
[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate has a molecular weight of 407.45 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate is sourced from PubChem (CID 90928713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).