benzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate

C13H18N2O3 — CID 58386060

IUPACbenzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate
SMILESCN[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C13H18N2O3/c1-14-11-7-15(8-12(11)16)13(17)18-9-10-5-3-2-4-6-10/h2-6,11-12,14,16H,7-9H2,1H3/t11-,12-/m1/s1
InChIKeyDFHWAMADCHWXNC-VXGBXAGGSA-N
MW250.30 g/mol
LogP0.59
Rot. Bonds3

About benzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate

benzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate (PubChem CID 58386060) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is benzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate
PubChem CID58386060
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namebenzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate
SMILESCN[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C13H18N2O3/c1-14-11-7-15(8-12(11)16)13(17)18-9-10-5-3-2-4-6-10/h2-6,11-12,14,16H,7-9H2,1H3/t11-,12-/m1/s1
InChIKeyDFHWAMADCHWXNC-VXGBXAGGSA-N
XLogP0.59
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (3R,4R)-3-hydroxy-4-(methylamino)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 (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate (CID 58386060) is benzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate is CN[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.
What is the InChIKey of benzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate?
The InChIKey is DFHWAMADCHWXNC-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-11-7-15(8-12(11)16)13(17)18-9-10-5-3-2-4-6-10/h2-6,11-12,14,16H,7-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of benzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58386060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).