1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate

C24H23NO5 — CID 22854931

IUPAC1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](Oc2ccc3ccccc3c2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H23NO5/c1-28-23(26)22-14-21(30-20-12-11-18-9-5-6-10-19(18)13-20)15-25(22)24(27)29-16-17-7-3-2-4-8-17/h2-13,21-22H,14-16H2,1H3/t21-,22+/m0/s1
InChIKeyFCNCHPILCAEQID-FCHUYYIVSA-N
MW405.45 g/mol
LogP4.17
Rot. Bonds5

About 1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate (PubChem CID 22854931) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate
PubChem CID22854931
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](Oc2ccc3ccccc3c2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H23NO5/c1-28-23(26)22-14-21(30-20-12-11-18-9-5-6-10-19(18)13-20)15-25(22)24(27)29-16-17-7-3-2-4-8-17/h2-13,21-22H,14-16H2,1H3/t21-,22+/m0/s1
InChIKeyFCNCHPILCAEQID-FCHUYYIVSA-N
XLogP4.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate (CID 22854931) is 1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1C[C@H](Oc2ccc3ccccc3c2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is FCNCHPILCAEQID-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H23NO5/c1-28-23(26)22-14-21(30-20-12-11-18-9-5-6-10-19(18)13-20)15-25(22)24(27)29-16-17-7-3-2-4-8-17/h2-13,21-22H,14-16H2,1H3/t21-,22+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2R,4S)-4-naphthalen-2-yloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 22854931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).