benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

C20H32N2O6 — CID 160666818

IUPACbenzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
SMILESO=C(OCc1ccccc1)N1C[C@@H](CO)[C@@H](CO)C1.OC[C@@H]1CNC[C@@H]1CO
InChIInChI=1S/C14H19NO4.C6H13NO2/c16-8-12-6-15(7-13(12)9-17)14(18)19-10-11-4-2-1-3-5-11;8-3-5-1-7-2-6(5)4-9/h1-5,12-13,16-17H,6-10H2;5-9H,1-4H2/t12-,13+;5-,6+
InChIKeyRMKIZKCINWUVCJ-ATEZANHNSA-N
MW396.48 g/mol
LogP-0.34
Rot. Bonds6

About benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol (PubChem CID 160666818) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Namebenzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
PubChem CID160666818
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Namebenzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
SMILESO=C(OCc1ccccc1)N1C[C@@H](CO)[C@@H](CO)C1.OC[C@@H]1CNC[C@@H]1CO
InChIInChI=1S/C14H19NO4.C6H13NO2/c16-8-12-6-15(7-13(12)9-17)14(18)19-10-11-4-2-1-3-5-11;8-3-5-1-7-2-6(5)4-9/h1-5,12-13,16-17H,6-10H2;5-9H,1-4H2/t12-,13+;5-,6+
InChIKeyRMKIZKCINWUVCJ-ATEZANHNSA-N
XLogP-0.34
TPSA122.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171674676
benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate
CID 162343225
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 27281884
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol (CID 160666818) is benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol is O=C(OCc1ccccc1)N1C[C@@H](CO)[C@@H](CO)C1.OC[C@@H]1CNC[C@@H]1CO.
What is the InChIKey of benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol?
The InChIKey is RMKIZKCINWUVCJ-ATEZANHNSA-N. The full InChI is InChI=1S/C14H19NO4.C6H13NO2/c16-8-12-6-15(7-13(12)9-17)14(18)19-10-11-4-2-1-3-5-11;8-3-5-1-7-2-6(5)4-9/h1-5,12-13,16-17H,6-10H2;5-9H,1-4H2/t12-,13+;5-,6+.
What are the key properties of benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol?
benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol has a molecular weight of 396.48 g/mol, XLogP of -0.34, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 160666818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).