1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate

C24H27NO4 — CID 162405561

IUPAC1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc3c(c2)CCCC3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO4/c1-28-23(26)22-21(20-12-11-18-9-5-6-10-19(18)15-20)13-14-25(22)24(27)29-16-17-7-3-2-4-8-17/h2-4,7-8,11-12,15,21-22H,5-6,9-10,13-14,16H2,1H3/t21-,22+/m0/s1
InChIKeyXYQKXFVOFDQHDM-FCHUYYIVSA-N
MW393.48 g/mol
LogP4.23
Rot. Bonds4

About 1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 162405561) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate
PubChem CID162405561
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc3c(c2)CCCC3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27NO4/c1-28-23(26)22-21(20-12-11-18-9-5-6-10-19(18)15-20)13-14-25(22)24(27)29-16-17-7-3-2-4-8-17/h2-4,7-8,11-12,15,21-22H,5-6,9-10,13-14,16H2,1H3/t21-,22+/m0/s1
InChIKeyXYQKXFVOFDQHDM-FCHUYYIVSA-N
XLogP4.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-Acetylamino-3-naphthalen-2-yl-propionic acid 3,5-dimethyl-benzyl ester
CID 10429546
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
Benzyl 1-acetyl-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884617
Benzyl 1-acetyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884675
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
Benzyl 2-benzyl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 46884741
4-Methylbenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884870
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
Benzyl 1-acetyl-2-phenethylpyrrolidine-2-carboxylate
CID 46884561
Benzyl 2-benzyl-1-propionylpyrrolidine-2-carboxylate
CID 46884740

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate (CID 162405561) is 1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1[C@H](c2ccc3c(c2)CCCC3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is XYQKXFVOFDQHDM-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H27NO4/c1-28-23(26)22-21(20-12-11-18-9-5-6-10-19(18)15-20)13-14-25(22)24(27)29-16-17-7-3-2-4-8-17/h2-4,7-8,11-12,15,21-22H,5-6,9-10,13-14,16H2,1H3/t21-,22+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 393.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2R,3S)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 162405561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).