[(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate

C30H33NO4 — CID 11420043

IUPAC[(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
SMILESC[C@@H]1CC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](COC(=O)c3ccccc3)N12
InChIInChI=1S/C30H33NO4/c1-22-17-18-26-28(33-19-23-11-5-2-6-12-23)29(34-20-24-13-7-3-8-14-24)27(31(22)26)21-35-30(32)25-15-9-4-10-16-25/h2-16,22,26-29H,17-21H2,1H3/t22-,26-,27+,28-,29-/m1/s1
InChIKeyYEDDKIRNRQVUIB-PWWSGAPCSA-N
MW471.60 g/mol
LogP5.25
Rot. Bonds9

About [(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate

[(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate (PubChem CID 11420043) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is [(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
PubChem CID11420043
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name[(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
SMILESC[C@@H]1CC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](COC(=O)c3ccccc3)N12
InChIInChI=1S/C30H33NO4/c1-22-17-18-26-28(33-19-23-11-5-2-6-12-23)29(34-20-24-13-7-3-8-14-24)27(31(22)26)21-35-30(32)25-15-9-4-10-16-25/h2-16,22,26-29H,17-21H2,1H3/t22-,26-,27+,28-,29-/m1/s1
InChIKeyYEDDKIRNRQVUIB-PWWSGAPCSA-N
XLogP5.25
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-Pyrrolizine-3-methanol, hexahydro-, benzoate (ester), hydrochloride, trans-
CID 3079223
(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
(2R,3R,4S)-3-Benzoyloxy-N-benzyloxycarbonyl-4-benzyloxy-2-fluoromethyl-pyrrolidine
CID 67157467
[(2R,3R,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate
CID 90059647
[(2R,3S,4R)-4-benzoyloxy-1-benzyl-3-fluoropyrrolidin-2-yl]methyl benzoate
CID 132092685
[(3S,8S)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
CID 169255893
[(6R)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
CID 170357044
[(3S,8S)-3-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
CID 170367928
(6-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl)methyl benzoate
CID 170595133
[(3S,8R)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
CID 176890128
[(3R,8S)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl benzoate
CID 176890173
[(2R,3aR,4R,5S)-2-(2-hydroxyethyl)-5-(2-methoxyethoxymethoxy)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] benzoate
CID 10762395

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate?
The IUPAC name of [(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate (CID 11420043) is [(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate.
What is the SMILES notation for [(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate?
The canonical SMILES for [(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate is C[C@@H]1CC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](COC(=O)c3ccccc3)N12.
What is the InChIKey of [(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate?
The InChIKey is YEDDKIRNRQVUIB-PWWSGAPCSA-N. The full InChI is InChI=1S/C30H33NO4/c1-22-17-18-26-28(33-19-23-11-5-2-6-12-23)29(34-20-24-13-7-3-8-14-24)27(31(22)26)21-35-30(32)25-15-9-4-10-16-25/h2-16,22,26-29H,17-21H2,1H3/t22-,26-,27+,28-,29-/m1/s1.
What are the key properties of [(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate?
[(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate has a molecular weight of 471.60 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5R,8R)-5-methyl-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate is sourced from PubChem (CID 11420043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).