ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate

C18H29NO4 — CID 56851359

IUPACethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@H]1CCC[C@]12CCC[C@H](CC(=O)OCC)N2
InChIInChI=1S/C18H29NO4/c1-3-22-16(20)10-9-14-7-5-11-18(14)12-6-8-15(19-18)13-17(21)23-4-2/h9-10,14-15,19H,3-8,11-13H2,1-2H3/b10-9-/t14-,15-,18+/m1/s1
InChIKeyDUYUTXDYOSDIJZ-WNLRDRQSSA-N
MW323.43 g/mol
LogP2.74
Rot. Bonds6

About ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate

ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate (PubChem CID 56851359) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate
PubChem CID56851359
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nameethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@H]1CCC[C@]12CCC[C@H](CC(=O)OCC)N2
InChIInChI=1S/C18H29NO4/c1-3-22-16(20)10-9-14-7-5-11-18(14)12-6-8-15(19-18)13-17(21)23-4-2/h9-10,14-15,19H,3-8,11-13H2,1-2H3/b10-9-/t14-,15-,18+/m1/s1
InChIKeyDUYUTXDYOSDIJZ-WNLRDRQSSA-N
XLogP2.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
ethyl 3-(2,2-difluorocyclopropyl)prop-2-enoate
CID 118364434
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 54446922
ethyl (E)-4-oxo-6-pyrrolidin-2-ylhex-2-enoate
CID 177231180
ethyl (E)-4-piperidin-2-ylbut-2-enoate
CID 12070400
ethyl (E)-3-[(2S)-2-hydroxycyclopentyl]prop-2-enoate
CID 132522889
ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
CID 54492673
ethyl (E)-3-(1-oxaspiro[4.5]decan-3-yl)prop-2-enoate
CID 168932647
ethyl (E)-3-[(2R,6R)-6-hexylpiperidin-2-yl]prop-2-enoate
CID 10945425
ethyl (E)-3-[(2R)-oxolan-2-yl]prop-2-enoate
CID 102285322
ethyl 3-pyrrolidin-3-ylprop-2-enoate
CID 54435450

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate (CID 56851359) is ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate is CCOC(=O)/C=C\[C@H]1CCC[C@]12CCC[C@H](CC(=O)OCC)N2.
What is the InChIKey of ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate?
The InChIKey is DUYUTXDYOSDIJZ-WNLRDRQSSA-N. The full InChI is InChI=1S/C18H29NO4/c1-3-22-16(20)10-9-14-7-5-11-18(14)12-6-8-15(19-18)13-17(21)23-4-2/h9-10,14-15,19H,3-8,11-13H2,1-2H3/b10-9-/t14-,15-,18+/m1/s1.
What are the key properties of ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate?
ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate has a molecular weight of 323.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(4R,5S,7R)-7-(2-ethoxy-2-oxoethyl)-6-azaspiro[4.5]decan-4-yl]prop-2-enoate is sourced from PubChem (CID 56851359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).