tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C18H32N2O5 — CID 124637195

IUPACtert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCOC[C@@H]1CN(CC(C)=O)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1
InChIInChI=1S/C18H32N2O5/c1-14(21)10-19-11-15(12-23-5)24-18(13-19)6-8-20(9-7-18)16(22)25-17(2,3)4/h15H,6-13H2,1-5H3/t15-/m0/s1
InChIKeyIOUMJUWIRXZXPS-HNNXBMFYSA-N
MW356.46 g/mol
LogP1.69
Rot. Bonds4

About tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 124637195) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID124637195
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Nametert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCOC[C@@H]1CN(CC(C)=O)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1
InChIInChI=1S/C18H32N2O5/c1-14(21)10-19-11-15(12-23-5)24-18(13-19)6-8-20(9-7-18)16(22)25-17(2,3)4/h15H,6-13H2,1-5H3/t15-/m0/s1
InChIKeyIOUMJUWIRXZXPS-HNNXBMFYSA-N
XLogP1.69
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-tert-butyl-2-(methoxymethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 129374313
tert-butyl 2-(bromomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 138987543
tert-butyl 2-(aminomethyl)-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 121229920
tert-butyl (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807
tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 121229816
tert-butyl (2R)-2-formyl-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 97305329
tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate
CID 154828517
tert-butyl 4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 151011850
tert-butyl 6-(2-oxopropyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172586842
tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 171372841
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
tert-butyl 6-(hydroxymethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 71762894

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 124637195) is tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is COC[C@@H]1CN(CC(C)=O)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1.
What is the InChIKey of tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is IOUMJUWIRXZXPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-14(21)10-19-11-15(12-23-5)24-18(13-19)6-8-20(9-7-18)16(22)25-17(2,3)4/h15H,6-13H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 124637195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).