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

C30H32N2O3 — CID 46188979

IUPAC(3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile
SMILESN#C[C@H]1CC[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12
InChIInChI=1S/C30H32N2O3/c31-18-26-16-17-27-29(34-20-24-12-6-2-7-13-24)30(35-21-25-14-8-3-9-15-25)28(32(26)27)22-33-19-23-10-4-1-5-11-23/h1-15,26-30H,16-17,19-22H2/t26-,27+,28+,29+,30+/m1/s1
InChIKeyJQWDARVUYJCESU-MZBLVXSRSA-N
MW468.60 g/mol
LogP5.11
Rot. Bonds10

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

(3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile (PubChem CID 46188979) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is (3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile.

Molecular Properties

Compound Name(3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile
PubChem CID46188979
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name(3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile
SMILESN#C[C@H]1CC[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12
InChIInChI=1S/C30H32N2O3/c31-18-26-16-17-27-29(34-20-24-12-6-2-7-13-24)30(35-21-25-14-8-3-9-15-25)28(32(26)27)22-33-19-23-10-4-1-5-11-23/h1-15,26-30H,16-17,19-22H2/t26-,27+,28+,29+,30+/m1/s1
InChIKeyJQWDARVUYJCESU-MZBLVXSRSA-N
XLogP5.11
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile with MolForge

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Related Compounds

(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
3,4-Bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 18426109
(2R,3R,4R)-3,4-Dibenzyloxy-2-benzyloxymethyl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 54509905
(3S,8S)-3-(fluoromethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169315450
3-(Fluoromethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 178065066
(2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 24873902
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(1R,2R,3R,5S,6S,7S,8S)-3-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 53493542
(5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile
CID 56927013
6,7-Dibenzyloxy-3-oxo-tetrahydro-pyrrolo[1,2-c]oxaza-5-carbonitrile
CID 56927015
[(2S,3R,4R,5S)-1-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 59052127
(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 102140749

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile?
The IUPAC name of (3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile (CID 46188979) is (3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile.
What is the SMILES notation for (3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile?
The canonical SMILES for (3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile is N#C[C@H]1CC[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N12.
What is the InChIKey of (3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile?
The InChIKey is JQWDARVUYJCESU-MZBLVXSRSA-N. The full InChI is InChI=1S/C30H32N2O3/c31-18-26-16-17-27-29(34-20-24-12-6-2-7-13-24)30(35-21-25-14-8-3-9-15-25)28(32(26)27)22-33-19-23-10-4-1-5-11-23/h1-15,26-30H,16-17,19-22H2/t26-,27+,28+,29+,30+/m1/s1.
What are the key properties of (3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile?
(3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile has a molecular weight of 468.60 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S,7S,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile is sourced from PubChem (CID 46188979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).