ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate

C22H30N2O5 — CID 1202162

IUPACethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CN2C(=O)C3(OCC(C)(C)CO3)c3ccccc32)CC1
InChIInChI=1S/C22H30N2O5/c1-4-27-19(25)16-9-11-23(12-10-16)15-24-18-8-6-5-7-17(18)22(20(24)26)28-13-21(2,3)14-29-22/h5-8,16H,4,9-15H2,1-3H3
InChIKeyBGDUAOQQIAHVQP-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.49
Rot. Bonds4

About ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate (PubChem CID 1202162) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate
PubChem CID1202162
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Nameethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CN2C(=O)C3(OCC(C)(C)CO3)c3ccccc32)CC1
InChIInChI=1S/C22H30N2O5/c1-4-27-19(25)16-9-11-23(12-10-16)15-24-18-8-6-5-7-17(18)22(20(24)26)28-13-21(2,3)14-29-22/h5-8,16H,4,9-15H2,1-3H3
InChIKeyBGDUAOQQIAHVQP-UHFFFAOYSA-N
XLogP2.49
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]piperidine-3-carboxylate
CID 27276916
ethyl 1-[[(2R,5S)-3-(4-fluorophenyl)-5-methyl-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]piperidine-4-carboxylate
CID 1281809
ethyl 1-[[(2S,5R)-3-(4-fluorophenyl)-5-methyl-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]piperidine-4-carboxylate
CID 1281808
ethyl 1-[[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]piperidine-4-carboxylate
CID 9281878
ethyl 1-[[(2S)-2-methyloxiran-2-yl]methyl]piperidine-4-carboxylate
CID 86604813
ethyl 1-[(6-fluoro-2,3-dioxoindol-1-yl)methyl]piperidine-4-carboxylate
CID 9281963
ethyl 1-(4-ethyl-2-methyl-3-oxo-1,4-benzoxazine-2-carbonyl)piperidine-4-carboxylate
CID 75768338
(3S)-3-hydroxy-3-(2-oxopropyl)-1-(piperidin-1-ylmethyl)indol-2-one
CID 748064
ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate
CID 17380023
5-methyl-1'-[[(2S)-2-methylpiperidin-1-yl]methyl]-5-phenylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 29056455
ethyl 1-(2-methyl-3-phenylprop-2-enyl)piperidine-4-carboxylate
CID 757381
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate (CID 1202162) is ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CN2C(=O)C3(OCC(C)(C)CO3)c3ccccc32)CC1.
What is the InChIKey of ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate?
The InChIKey is BGDUAOQQIAHVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-4-27-19(25)16-9-11-23(12-10-16)15-24-18-8-6-5-7-17(18)22(20(24)26)28-13-21(2,3)14-29-22/h5-8,16H,4,9-15H2,1-3H3.
What are the key properties of ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5,5-dimethyl-2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 1202162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).