benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate

C15H21NO4 — CID 58778890

IUPACbenzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@@H](CO)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H21NO4/c1-19-10-13-7-14(9-17)16(8-13)15(18)20-11-12-5-3-2-4-6-12/h2-6,13-14,17H,7-11H2,1H3/t13-,14-/m0/s1
InChIKeyNYOTUHUXDBXLMR-KBPBESRZSA-N
MW279.34 g/mol
LogP1.65
Rot. Bonds5

About benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate

benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 58778890) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID58778890
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namebenzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@@H](CO)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H21NO4/c1-19-10-13-7-14(9-17)16(8-13)15(18)20-11-12-5-3-2-4-6-12/h2-6,13-14,17H,7-11H2,1H3/t13-,14-/m0/s1
InChIKeyNYOTUHUXDBXLMR-KBPBESRZSA-N
XLogP1.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl (2S,4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 10516863
benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 20723868
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66592753
benzyl 4-(2-hydroxyethyl)-2-methoxypyrrolidine-1-carboxylate
CID 10516793
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 161191437
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867
(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172
benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 73323760
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate (CID 58778890) is benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](CO)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is NYOTUHUXDBXLMR-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-10-13-7-14(9-17)16(8-13)15(18)20-11-12-5-3-2-4-6-12/h2-6,13-14,17H,7-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58778890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).