ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate

C12H21NO3 — CID 169000507

IUPACethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate
SMILESCCOC(=O)COCC1CCC2CCCN21
InChIInChI=1S/C12H21NO3/c1-2-16-12(14)9-15-8-11-6-5-10-4-3-7-13(10)11/h10-11H,2-9H2,1H3
InChIKeyLCTCZVAKWODMEC-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.19
Rot. Bonds5

About ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate

ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate (PubChem CID 169000507) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate
PubChem CID169000507
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate
SMILESCCOC(=O)COCC1CCC2CCCN21
InChIInChI=1S/C12H21NO3/c1-2-16-12(14)9-15-8-11-6-5-10-4-3-7-13(10)11/h10-11H,2-9H2,1H3
InChIKeyLCTCZVAKWODMEC-UHFFFAOYSA-N
XLogP1.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N,N-dimethylcarbamate;O-methylhydroxylamine
CID 168906581
ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
CID 10965477
ethoxyethane;bis(ethyl 2-ethoxyacetate)
CID 160643191
ethyl 2-[[(2R)-oxolan-2-yl]methoxy]acetate
CID 28940137
ethyl 2-(pyrrolidin-2-ylmethoxy)acetate
CID 106939447
[(3R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methanol
CID 169000645
4-[2-(methoxymethyl)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 121201487
ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate
CID 68891069
ethyl 3-[(4aS,8aS)-1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanoate
CID 124721470
benzene;ethyl 2-ethoxyacetate
CID 174867683
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl N-[2-(3,4-dimethylphenoxy)ethyl]carbamate
CID 176968102
acetic acid;ethyl 2-(piperidin-4-ylmethoxy)acetate
CID 131719663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate?
The IUPAC name of ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate (CID 169000507) is ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate.
What is the SMILES notation for ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate?
The canonical SMILES for ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate is CCOC(=O)COCC1CCC2CCCN21.
What is the InChIKey of ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate?
The InChIKey is LCTCZVAKWODMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-16-12(14)9-15-8-11-6-5-10-4-3-7-13(10)11/h10-11H,2-9H2,1H3.
What are the key properties of ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate?
ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate has a molecular weight of 227.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)acetate is sourced from PubChem (CID 169000507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).