benzyl (3R)-3-ethynylmorpholine-4-carboxylate

C14H15NO3 — CID 88963201

IUPACbenzyl (3R)-3-ethynylmorpholine-4-carboxylate
SMILESC#C[C@@H]1COCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO3/c1-2-13-11-17-9-8-15(13)14(16)18-10-12-6-4-3-5-7-12/h1,3-7,13H,8-11H2/t13-/m1/s1
InChIKeyPNAZSZKVJMIGJE-CYBMUJFWSA-N
MW245.28 g/mol
LogP1.66
Rot. Bonds2

About benzyl (3R)-3-ethynylmorpholine-4-carboxylate

benzyl (3R)-3-ethynylmorpholine-4-carboxylate (PubChem CID 88963201) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is benzyl (3R)-3-ethynylmorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-ethynylmorpholine-4-carboxylate
PubChem CID88963201
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namebenzyl (3R)-3-ethynylmorpholine-4-carboxylate
SMILESC#C[C@@H]1COCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO3/c1-2-13-11-17-9-8-15(13)14(16)18-10-12-6-4-3-5-7-12/h1,3-7,13H,8-11H2/t13-/m1/s1
InChIKeyPNAZSZKVJMIGJE-CYBMUJFWSA-N
XLogP1.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-prop-2-ynylmorpholine-4-carboxylate
CID 87302423
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877
benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate
CID 104701369
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl (6R,7R)-6,7-dihydroxy-1,4-oxazocane-4-carboxylate
CID 122547436
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide)
CID 160599386
benzyl (3S)-3-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 151728416
3-[(1R)-1-amino-2-oxo-2-phenylmethoxyethyl]morpholine-4-carboxylic acid
CID 68733888
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-ethynylmorpholine-4-carboxylate?
The IUPAC name of benzyl (3R)-3-ethynylmorpholine-4-carboxylate (CID 88963201) is benzyl (3R)-3-ethynylmorpholine-4-carboxylate.
What is the SMILES notation for benzyl (3R)-3-ethynylmorpholine-4-carboxylate?
The canonical SMILES for benzyl (3R)-3-ethynylmorpholine-4-carboxylate is C#C[C@@H]1COCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-ethynylmorpholine-4-carboxylate?
The InChIKey is PNAZSZKVJMIGJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-13-11-17-9-8-15(13)14(16)18-10-12-6-4-3-5-7-12/h1,3-7,13H,8-11H2/t13-/m1/s1.
What are the key properties of benzyl (3R)-3-ethynylmorpholine-4-carboxylate?
benzyl (3R)-3-ethynylmorpholine-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-ethynylmorpholine-4-carboxylate is sourced from PubChem (CID 88963201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).