methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate

C13H16FNO3 — CID 122392383

IUPACmethyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](F)[C@H](CO)N1Cc1ccccc1
InChIInChI=1S/C13H16FNO3/c1-18-13(17)12-11(14)10(8-16)15(12)7-9-5-3-2-4-6-9/h2-6,10-12,16H,7-8H2,1H3/t10-,11-,12-/m0/s1
InChIKeyMVTRMXSRZNMPNF-SRVKXCTJSA-N
MW253.27 g/mol
LogP0.74
Rot. Bonds4

About methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate

methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate (PubChem CID 122392383) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate
PubChem CID122392383
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](F)[C@H](CO)N1Cc1ccccc1
InChIInChI=1S/C13H16FNO3/c1-18-13(17)12-11(14)10(8-16)15(12)7-9-5-3-2-4-6-9/h2-6,10-12,16H,7-8H2,1H3/t10-,11-,12-/m0/s1
InChIKeyMVTRMXSRZNMPNF-SRVKXCTJSA-N
XLogP0.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate (CID 122392383) is methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](F)[C@H](CO)N1Cc1ccccc1.
What is the InChIKey of methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate?
The InChIKey is MVTRMXSRZNMPNF-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-18-13(17)12-11(14)10(8-16)15(12)7-9-5-3-2-4-6-9/h2-6,10-12,16H,7-8H2,1H3/t10-,11-,12-/m0/s1.
What are the key properties of methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate?
methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S)-1-benzyl-3-fluoro-4-(hydroxymethyl)azetidine-2-carboxylate is sourced from PubChem (CID 122392383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).