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

C29H31NO4 — CID 11305648

IUPAC[(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
SMILESO=C(OC[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2CCCN21)c1ccccc1
InChIInChI=1S/C29H31NO4/c31-29(24-15-8-3-9-16-24)34-21-26-28(33-20-23-13-6-2-7-14-23)27(25-17-10-18-30(25)26)32-19-22-11-4-1-5-12-22/h1-9,11-16,25-28H,10,17-21H2/t25-,26+,27-,28-/m1/s1
InChIKeyJWCISRGLEBSBBI-JUDWXZBOSA-N
MW457.57 g/mol
LogP4.86
Rot. Bonds9

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

[(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate (PubChem CID 11305648) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is [(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
PubChem CID11305648
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name[(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
SMILESO=C(OC[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2CCCN21)c1ccccc1
InChIInChI=1S/C29H31NO4/c31-29(24-15-8-3-9-16-24)34-21-26-28(33-20-23-13-6-2-7-14-23)27(25-17-10-18-30(25)26)32-19-22-11-4-1-5-12-22/h1-9,11-16,25-28H,10,17-21H2/t25-,26+,27-,28-/m1/s1
InChIKeyJWCISRGLEBSBBI-JUDWXZBOSA-N
XLogP4.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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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
[(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
CID 6711691
(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate?
The IUPAC name of [(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate (CID 11305648) is [(1R,2R,3S,8R)-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,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate?
The canonical SMILES for [(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate is O=C(OC[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2CCCN21)c1ccccc1.
What is the InChIKey of [(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate?
The InChIKey is JWCISRGLEBSBBI-JUDWXZBOSA-N. The full InChI is InChI=1S/C29H31NO4/c31-29(24-15-8-3-9-16-24)34-21-26-28(33-20-23-13-6-2-7-14-23)27(25-17-10-18-30(25)26)32-19-22-11-4-1-5-12-22/h1-9,11-16,25-28H,10,17-21H2/t25-,26+,27-,28-/m1/s1.
What are the key properties of [(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate?
[(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate has a molecular weight of 457.57 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,8R)-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate is sourced from PubChem (CID 11305648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).