benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate

C15H21NO3 — CID 102294969

IUPACbenzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
SMILESCOC[C@@H]1CC[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-12-8-9-14(11-18-2)16(12)15(17)19-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyMTSGKKGRUAOVDF-OCCSQVGLSA-N
MW263.34 g/mol
LogP2.82
Rot. Bonds4

About benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate

benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate (PubChem CID 102294969) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
PubChem CID102294969
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namebenzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
SMILESCOC[C@@H]1CC[C@@H](C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-12-8-9-14(11-18-2)16(12)15(17)19-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14+/m1/s1
InChIKeyMTSGKKGRUAOVDF-OCCSQVGLSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate
CID 23626155
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
benzyl N-[2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
CID 57337705
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
benzyl 2-(methoxymethyl)piperazine-1-carboxylate
CID 141396583
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (2R,3S,6R)-3-amino-6-methoxy-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102343903

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate (CID 102294969) is benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate is COC[C@@H]1CC[C@@H](C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is MTSGKKGRUAOVDF-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-8-9-14(11-18-2)16(12)15(17)19-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate?
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 102294969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).