1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate

C23H34N2O5 — CID 122401753

IUPAC1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCC[C@H](OC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)[C@H](C)CC(=O)NC
InChIInChI=1S/C23H34N2O5/c1-4-5-13-20(17(2)15-21(26)24-3)30-22(27)19-12-9-14-25(19)23(28)29-16-18-10-7-6-8-11-18/h6-8,10-11,17,19-20H,4-5,9,12-16H2,1-3H3,(H,24,26)/t17-,19+,20+/m1/s1
InChIKeyLWOUICUMZFJCDY-HOJAQTOUSA-N
MW418.53 g/mol
LogP3.66
Rot. Bonds10

About 1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 122401753) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID122401753
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCC[C@H](OC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)[C@H](C)CC(=O)NC
InChIInChI=1S/C23H34N2O5/c1-4-5-13-20(17(2)15-21(26)24-3)30-22(27)19-12-9-14-25(19)23(28)29-16-18-10-7-6-8-11-18/h6-8,10-11,17,19-20H,4-5,9,12-16H2,1-3H3,(H,24,26)/t17-,19+,20+/m1/s1
InChIKeyLWOUICUMZFJCDY-HOJAQTOUSA-N
XLogP3.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 2-O-[(3S,4R)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 122401754
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
benzyl (2S)-2-[(2S)-2-(1-hydroxy-2-propan-2-ylsulfanylethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 22860055
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate
CID 139990562
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 122401753) is 1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate is CCCC[C@H](OC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)[C@H](C)CC(=O)NC.
What is the InChIKey of 1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is LWOUICUMZFJCDY-HOJAQTOUSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-4-5-13-20(17(2)15-21(26)24-3)30-22(27)19-12-9-14-25(19)23(28)29-16-18-10-7-6-8-11-18/h6-8,10-11,17,19-20H,4-5,9,12-16H2,1-3H3,(H,24,26)/t17-,19+,20+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 418.53 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-[(3R,4S)-3-methyl-1-(methylamino)-1-oxooctan-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 122401753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).