[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C21H23NO8 — CID 44815857

IUPAC[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESO=C(c1ccccc1)c1ccc2n1CCC2C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H23NO8/c23-16(11-4-2-1-3-5-11)14-7-6-13-12(8-9-22(13)14)20(27)29-10-15-17(24)18(25)19(26)21(28)30-15/h1-7,12,15,17-19,21,24-26,28H,8-10H2/t12?,15-,17+,18+,19-,21?/m1/s1
InChIKeyHXAXVRZRGDBUHC-MUOWRIJJSA-N
MW417.41 g/mol
LogP-0.45
Rot. Bonds5

About [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 44815857) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID44815857
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESO=C(c1ccccc1)c1ccc2n1CCC2C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H23NO8/c23-16(11-4-2-1-3-5-11)14-7-6-13-12(8-9-22(13)14)20(27)29-10-15-17(24)18(25)19(26)21(28)30-15/h1-7,12,15,17-19,21,24-26,28H,8-10H2/t12?,15-,17+,18+,19-,21?/m1/s1
InChIKeyHXAXVRZRGDBUHC-MUOWRIJJSA-N
XLogP-0.45
TPSA138.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 44815857) is [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is O=C(c1ccccc1)c1ccc2n1CCC2C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is HXAXVRZRGDBUHC-MUOWRIJJSA-N. The full InChI is InChI=1S/C21H23NO8/c23-16(11-4-2-1-3-5-11)14-7-6-13-12(8-9-22(13)14)20(27)29-10-15-17(24)18(25)19(26)21(28)30-15/h1-7,12,15,17-19,21,24-26,28H,8-10H2/t12?,15-,17+,18+,19-,21?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 417.41 g/mol, XLogP of -0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 44815857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).