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

C13H17NO4 — CID 66592753

IUPACbenzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](CO)C[C@@H]1O
InChIInChI=1S/C13H17NO4/c15-8-11-6-12(16)14(7-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2/t11-,12-/m0/s1
InChIKeyGIBRFDDHXWLBFL-RYUDHWBXSA-N
MW251.28 g/mol
LogP0.96
Rot. Bonds3

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

benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 66592753) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID66592753
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namebenzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](CO)C[C@@H]1O
InChIInChI=1S/C13H17NO4/c15-8-11-6-12(16)14(7-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2/t11-,12-/m0/s1
InChIKeyGIBRFDDHXWLBFL-RYUDHWBXSA-N
XLogP0.96
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate
CID 54001762
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl (2S,4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 10516863
benzyl 4-(2-hydroxyethyl)-2-methoxypyrrolidine-1-carboxylate
CID 10516793
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate
CID 162343225
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 66592753) is benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](CO)C[C@@H]1O.
What is the InChIKey of benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is GIBRFDDHXWLBFL-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO4/c15-8-11-6-12(16)14(7-11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2/t11-,12-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-hydroxy-4-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66592753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).