benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate

C14H19NO4 — CID 101130465

IUPACbenzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
SMILESCOC1CC[C@@H](CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-18-13-8-7-12(9-16)15(13)14(17)19-10-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13?/m0/s1
InChIKeyHQUVOLAFIAGWHJ-UEWDXFNNSA-N
MW265.31 g/mol
LogP1.75
Rot. Bonds4

About benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate

benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate (PubChem CID 101130465) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
PubChem CID101130465
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namebenzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
SMILESCOC1CC[C@@H](CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-18-13-8-7-12(9-16)15(13)14(17)19-10-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13?/m0/s1
InChIKeyHQUVOLAFIAGWHJ-UEWDXFNNSA-N
XLogP1.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
benzyl (2R,6S)-2,6-dimethoxy-5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102378420
benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
CID 11493240
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73294392
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate (CID 101130465) is benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate is COC1CC[C@@H](CO)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate?
The InChIKey is HQUVOLAFIAGWHJ-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H19NO4/c1-18-13-8-7-12(9-16)15(13)14(17)19-10-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10H2,1H3/t12-,13?/m0/s1.
What are the key properties of benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate?
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 101130465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).