benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate

C14H19NO4 — CID 15382873

IUPACbenzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@H](CO)CC[C@@H]1CO
InChIInChI=1S/C14H19NO4/c16-8-12-6-7-13(9-17)15(12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10H2/t12-,13+
InChIKeySFISZAXJBFVGJH-BETUJISGSA-N
MW265.31 g/mol
LogP1.14
Rot. Bonds4

About benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate

benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 15382873) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID15382873
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namebenzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@H](CO)CC[C@@H]1CO
InChIInChI=1S/C14H19NO4/c16-8-12-6-7-13(9-17)15(12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10H2/t12-,13+
InChIKeySFISZAXJBFVGJH-BETUJISGSA-N
XLogP1.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate (CID 15382873) is benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1[C@H](CO)CC[C@@H]1CO.
What is the InChIKey of benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is SFISZAXJBFVGJH-BETUJISGSA-N. The full InChI is InChI=1S/C14H19NO4/c16-8-12-6-7-13(9-17)15(12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10H2/t12-,13+.
What are the key properties of benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate?
benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15382873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).