prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate

C12H17NO3 — CID 167727148

IUPACprop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate
SMILESC#CC1(CC)COCCN1C(=O)OCC=C
InChIInChI=1S/C12H17NO3/c1-4-8-16-11(14)13-7-9-15-10-12(13,5-2)6-3/h2,4H,1,6-10H2,3H3
InChIKeyWNUJXGJULNHMBU-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.42
Rot. Bonds3

About prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate

prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate (PubChem CID 167727148) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate
PubChem CID167727148
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameprop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate
SMILESC#CC1(CC)COCCN1C(=O)OCC=C
InChIInChI=1S/C12H17NO3/c1-4-8-16-11(14)13-7-9-15-10-12(13,5-2)6-3/h2,4H,1,6-10H2,3H3
InChIKeyWNUJXGJULNHMBU-UHFFFAOYSA-N
XLogP1.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethyl-3-ethynylmorpholin-4-yl)-2,2,2-trifluoroethanone
CID 167725905
3-ethynyl-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid
CID 167730276
3-O-methyl 4-O-prop-2-enyl morpholine-3,4-dicarboxylate
CID 104774851
5-prop-2-enoxycarbonyl-2-oxa-5-azaspiro[3.5]nonane-7-carboxylic acid
CID 166000430
prop-2-enyl piperidine-1-carboxylate;hydrochloride
CID 139812322
prop-2-enyl 3-(hydroxymethyl)morpholine-4-carboxylate
CID 19915005
4-(4-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl)oxane-4-carboxylic acid
CID 167739754
prop-2-enyl 4-(1-hydroxyethyl)piperazine-1-carboxylate
CID 70468827
(2R)-1-[(5S)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]-2-methylpentan-1-one
CID 99841406
prop-2-enyl 2-carbamoylpyrazolidine-1-carboxylate
CID 70521278
(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate
CID 71325039
1-(3,3-dimethylmorpholin-4-yl)-2-ethylsulfonylethanone
CID 48521830

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate?
The IUPAC name of prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate (CID 167727148) is prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate.
What is the SMILES notation for prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate?
The canonical SMILES for prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate is C#CC1(CC)COCCN1C(=O)OCC=C.
What is the InChIKey of prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate?
The InChIKey is WNUJXGJULNHMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-8-16-11(14)13-7-9-15-10-12(13,5-2)6-3/h2,4H,1,6-10H2,3H3.
What are the key properties of prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate?
prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-ethyl-3-ethynylmorpholine-4-carboxylate is sourced from PubChem (CID 167727148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).