benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate

C14H20N2O3 — CID 143448377

IUPACbenzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
SMILESCN(C)C(O)[C@@H]1CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H20N2O3/c1-15(2)13(17)12-8-9-16(12)14(18)19-10-11-6-4-3-5-7-11/h3-7,12-13,17H,8-10H2,1-2H3/t12-,13?/m0/s1
InChIKeySTHMQICJGWUDRZ-UEWDXFNNSA-N
MW264.32 g/mol
LogP1.28
Rot. Bonds4

About benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate

benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate (PubChem CID 143448377) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
PubChem CID143448377
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namebenzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
SMILESCN(C)C(O)[C@@H]1CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H20N2O3/c1-15(2)13(17)12-8-9-16(12)14(18)19-10-11-6-4-3-5-7-11/h3-7,12-13,17H,8-10H2,1-2H3/t12-,13?/m0/s1
InChIKeySTHMQICJGWUDRZ-UEWDXFNNSA-N
XLogP1.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate (CID 143448377) is benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate is CN(C)C(O)[C@@H]1CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate?
The InChIKey is STHMQICJGWUDRZ-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-15(2)13(17)12-8-9-16(12)14(18)19-10-11-6-4-3-5-7-11/h3-7,12-13,17H,8-10H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate?
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 143448377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).