benzyl (2S)-2-formylmorpholine-4-carboxylate

C13H15NO4 — CID 118280798

IUPACbenzyl (2S)-2-formylmorpholine-4-carboxylate
SMILESO=C[C@@H]1CN(C(=O)OCc2ccccc2)CCO1
InChIInChI=1S/C13H15NO4/c15-9-12-8-14(6-7-17-12)13(16)18-10-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2/t12-/m0/s1
InChIKeyDTDURKKZGXQXMS-LBPRGKRZSA-N
MW249.27 g/mol
LogP1.22
Rot. Bonds3

About benzyl (2S)-2-formylmorpholine-4-carboxylate

benzyl (2S)-2-formylmorpholine-4-carboxylate (PubChem CID 118280798) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is benzyl (2S)-2-formylmorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-formylmorpholine-4-carboxylate
PubChem CID118280798
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namebenzyl (2S)-2-formylmorpholine-4-carboxylate
SMILESO=C[C@@H]1CN(C(=O)OCc2ccccc2)CCO1
InChIInChI=1S/C13H15NO4/c15-9-12-8-14(6-7-17-12)13(16)18-10-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2/t12-/m0/s1
InChIKeyDTDURKKZGXQXMS-LBPRGKRZSA-N
XLogP1.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.22
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 (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
(2S)-4-phenylmethoxycarbonylmorpholine-2-carboxylate
CID 86324765
benzyl (2S)-2-(ethoxymethyl)morpholine-4-carboxylate
CID 175632002
benzyl 2-(1-hydroxyethyl)morpholine-4-carboxylate
CID 18354365
(4-phenylmethoxycarbonylmorpholin-2-yl)methanesulfinic acid
CID 165453803
benzyl (2S)-2-[(1R)-1-(benzylamino)ethyl]morpholine-4-carboxylate
CID 97353124
benzyl 2-(3-bromocyclobutyl)morpholine-4-carboxylate
CID 164545661
benzyl 2-(2-cyanoethyl)morpholine-4-carboxylate
CID 14882034
benzyl 2-[(oxan-4-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107255000
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
CID 122547436
benzyl 2-[(2,2-dimethylpropylamino)methyl]morpholine-4-carboxylate
CID 107254724
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-formylmorpholine-4-carboxylate?
The IUPAC name of benzyl (2S)-2-formylmorpholine-4-carboxylate (CID 118280798) is benzyl (2S)-2-formylmorpholine-4-carboxylate.
What is the SMILES notation for benzyl (2S)-2-formylmorpholine-4-carboxylate?
The canonical SMILES for benzyl (2S)-2-formylmorpholine-4-carboxylate is O=C[C@@H]1CN(C(=O)OCc2ccccc2)CCO1.
What is the InChIKey of benzyl (2S)-2-formylmorpholine-4-carboxylate?
The InChIKey is DTDURKKZGXQXMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO4/c15-9-12-8-14(6-7-17-12)13(16)18-10-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2/t12-/m0/s1.
What are the key properties of benzyl (2S)-2-formylmorpholine-4-carboxylate?
benzyl (2S)-2-formylmorpholine-4-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-formylmorpholine-4-carboxylate is sourced from PubChem (CID 118280798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).