(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C29H33NO3 — CID 11339728

IUPAC(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESc1ccc(COC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]3CCCN32)cc1
InChIInChI=1S/C29H33NO3/c1-4-11-23(12-5-1)19-31-22-27-29(33-21-25-15-8-3-9-16-25)28(26-17-10-18-30(26)27)32-20-24-13-6-2-7-14-24/h1-9,11-16,26-29H,10,17-22H2/t26-,27-,28-,29-/m1/s1
InChIKeyAMLVMYXZVMJMPZ-CXDXLJMYSA-N
MW443.59 g/mol
LogP5.22
Rot. Bonds10

About (1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 11339728) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is (1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID11339728
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESc1ccc(COC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]3CCCN32)cc1
InChIInChI=1S/C29H33NO3/c1-4-11-23(12-5-1)19-31-22-27-29(33-21-25-15-8-3-9-16-25)28(26-17-10-18-30(26)27)32-20-24-13-6-2-7-14-24/h1-9,11-16,26-29H,10,17-22H2/t26-,27-,28-,29-/m1/s1
InChIKeyAMLVMYXZVMJMPZ-CXDXLJMYSA-N
XLogP5.22
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of (1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 11339728) is (1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for (1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for (1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is c1ccc(COC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]3CCCN32)cc1.
What is the InChIKey of (1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is AMLVMYXZVMJMPZ-CXDXLJMYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-4-11-23(12-5-1)19-31-22-27-29(33-21-25-15-8-3-9-16-25)28(26-17-10-18-30(26)27)32-20-24-13-6-2-7-14-24/h1-9,11-16,26-29H,10,17-22H2/t26-,27-,28-,29-/m1/s1.
What are the key properties of (1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 443.59 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 11339728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).