benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate

C18H19FN2O3 — CID 21345174

IUPACbenzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
SMILESCc1ccc(OC[C@@H]2CCN2C(=O)OCc2ccccc2)c(F)n1
InChIInChI=1S/C18H19FN2O3/c1-13-7-8-16(17(19)20-13)23-12-15-9-10-21(15)18(22)24-11-14-5-3-2-4-6-14/h2-8,15H,9-12H2,1H3/t15-/m0/s1
InChIKeyTWJLKBXONDWZBX-HNNXBMFYSA-N
MW330.36 g/mol
LogP3.32
Rot. Bonds5

About benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate

benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate (PubChem CID 21345174) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
PubChem CID21345174
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Namebenzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
SMILESCc1ccc(OC[C@@H]2CCN2C(=O)OCc2ccccc2)c(F)n1
InChIInChI=1S/C18H19FN2O3/c1-13-7-8-16(17(19)20-13)23-12-15-9-10-21(15)18(22)24-11-14-5-3-2-4-6-14/h2-8,15H,9-12H2,1H3/t15-/m0/s1
InChIKeyTWJLKBXONDWZBX-HNNXBMFYSA-N
XLogP3.32
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate (CID 21345174) is benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate is Cc1ccc(OC[C@@H]2CCN2C(=O)OCc2ccccc2)c(F)n1.
What is the InChIKey of benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
The InChIKey is TWJLKBXONDWZBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-13-7-8-16(17(19)20-13)23-12-15-9-10-21(15)18(22)24-11-14-5-3-2-4-6-14/h2-8,15H,9-12H2,1H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate has a molecular weight of 330.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-fluoro-6-methyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 21345174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).