ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate

C21H37NO5 — CID 57102499

IUPACethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate
SMILESCCOC(=O)C=COCC1(CC)COC2(CC(C)(C)N(C)C(C)(C)C2)OC1
InChIInChI=1S/C21H37NO5/c1-8-20(14-24-11-10-17(23)25-9-2)15-26-21(27-16-20)12-18(3,4)22(7)19(5,6)13-21/h10-11H,8-9,12-16H2,1-7H3
InChIKeyNWKADXLRXFKNRW-UHFFFAOYSA-N
MW383.53 g/mol
LogP3.50
Rot. Bonds6

About ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate

ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate (PubChem CID 57102499) has the molecular formula C21H37NO5 and a molecular weight of 383.53 g/mol. Its IUPAC name is ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate
PubChem CID57102499
Molecular FormulaC21H37NO5
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Nameethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate
SMILESCCOC(=O)C=COCC1(CC)COC2(CC(C)(C)N(C)C(C)(C)C2)OC1
InChIInChI=1S/C21H37NO5/c1-8-20(14-24-11-10-17(23)25-9-2)15-26-21(27-16-20)12-18(3,4)22(7)19(5,6)13-21/h10-11H,8-9,12-16H2,1-7H3
InChIKeyNWKADXLRXFKNRW-UHFFFAOYSA-N
XLogP3.50
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate with MolForge

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Related Compounds

(3-ethyl-9-hydroxy-8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl acetate
CID 139888921
1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate
CID 54340280
bis(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl) pentanedioate
CID 135254049
3-[(1E,6E)-7-(3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)hepta-1,6-dienyl]-3,8,8,9,10,10-hexamethyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 135254039
(E)-4-[(3-ethyloxetan-3-yl)methoxy]-4-oxobut-2-enoic acid
CID 20682759
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
1-[(3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxycarbonyloxy]propan-2-yl (3-ethyl-8,8,10,10-tetramethyl-9-undecoxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl carbonate
CID 88871427
3,10,10-triethyl-9-hydroxy-8,8-dimethyl-3-[6-[(3,10,10-triethyl-9-hydroxy-8,8-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]hexoxymethyl]-1,5-dioxa-9-azaspiro[5.5]undecane
CID 69267645
2-[3-(acetyloxymethyl)-3,8,8,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]ethyl acetate
CID 57135066
ethyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19755076
ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate
CID 80549192
(3-ethoxy-3-oxoprop-1-enyl) morpholine-4-carboxylate
CID 144930125

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate?
The IUPAC name of ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate (CID 57102499) is ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate?
The canonical SMILES for ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate is CCOC(=O)C=COCC1(CC)COC2(CC(C)(C)N(C)C(C)(C)C2)OC1.
What is the InChIKey of ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate?
The InChIKey is NWKADXLRXFKNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO5/c1-8-20(14-24-11-10-17(23)25-9-2)15-26-21(27-16-20)12-18(3,4)22(7)19(5,6)13-21/h10-11H,8-9,12-16H2,1-7H3.
What are the key properties of ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate?
ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate has a molecular weight of 383.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethyl-8,8,9,10,10-pentamethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]prop-2-enoate is sourced from PubChem (CID 57102499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).