benzyl 2-fluoro-2-formylmorpholine-4-carboxylate

C13H14FNO4 — CID 137422513

IUPACbenzyl 2-fluoro-2-formylmorpholine-4-carboxylate
SMILESO=CC1(F)CN(C(=O)OCc2ccccc2)CCO1
InChIInChI=1S/C13H14FNO4/c14-13(10-16)9-15(6-7-19-13)12(17)18-8-11-4-2-1-3-5-11/h1-5,10H,6-9H2
InChIKeyTVHDQGPZZFSIMH-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.52
Rot. Bonds3

About benzyl 2-fluoro-2-formylmorpholine-4-carboxylate

benzyl 2-fluoro-2-formylmorpholine-4-carboxylate (PubChem CID 137422513) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is benzyl 2-fluoro-2-formylmorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-fluoro-2-formylmorpholine-4-carboxylate
PubChem CID137422513
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Namebenzyl 2-fluoro-2-formylmorpholine-4-carboxylate
SMILESO=CC1(F)CN(C(=O)OCc2ccccc2)CCO1
InChIInChI=1S/C13H14FNO4/c14-13(10-16)9-15(6-7-19-13)12(17)18-8-11-4-2-1-3-5-11/h1-5,10H,6-9H2
InChIKeyTVHDQGPZZFSIMH-UHFFFAOYSA-N
XLogP1.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
benzyl 2-hydroxy-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate
CID 155010359
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497
benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 155144869
benzyl 2-(3,4-difluorophenyl)-2-(2-hydroxyethyl)morpholine-4-carboxylate
CID 22172546
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536
benzyl (2S)-2-formylmorpholine-4-carboxylate
CID 118280798
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914

Frequently Asked Questions

What is the IUPAC name of benzyl 2-fluoro-2-formylmorpholine-4-carboxylate?
The IUPAC name of benzyl 2-fluoro-2-formylmorpholine-4-carboxylate (CID 137422513) is benzyl 2-fluoro-2-formylmorpholine-4-carboxylate.
What is the SMILES notation for benzyl 2-fluoro-2-formylmorpholine-4-carboxylate?
The canonical SMILES for benzyl 2-fluoro-2-formylmorpholine-4-carboxylate is O=CC1(F)CN(C(=O)OCc2ccccc2)CCO1.
What is the InChIKey of benzyl 2-fluoro-2-formylmorpholine-4-carboxylate?
The InChIKey is TVHDQGPZZFSIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c14-13(10-16)9-15(6-7-19-13)12(17)18-8-11-4-2-1-3-5-11/h1-5,10H,6-9H2.
What are the key properties of benzyl 2-fluoro-2-formylmorpholine-4-carboxylate?
benzyl 2-fluoro-2-formylmorpholine-4-carboxylate has a molecular weight of 267.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-fluoro-2-formylmorpholine-4-carboxylate is sourced from PubChem (CID 137422513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).