trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate

C16H25N3O7 — CID 145155410

IUPACtrihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate
SMILESO=C1NCC2(CCN(C3CC4(CCN(C(=O)OC(O)(O)O)C4)C3)CC2)O1
InChIInChI=1S/C16H25N3O7/c20-12-17-9-15(25-12)2-5-18(6-3-15)11-7-14(8-11)1-4-19(10-14)13(21)26-16(22,23)24/h11,22-24H,1-10H2,(H,17,20)
InChIKeyITCVIQQRJALYOP-UHFFFAOYSA-N
MW371.39 g/mol
LogP-0.86
Rot. Bonds2

About trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate

trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 145155410) has the molecular formula C16H25N3O7 and a molecular weight of 371.39 g/mol. Its IUPAC name is trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametrihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID145155410
Molecular FormulaC16H25N3O7
Molecular Weight371.39 g/mol
Exact Mass371.17
IUPAC Nametrihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate
SMILESO=C1NCC2(CCN(C3CC4(CCN(C(=O)OC(O)(O)O)C4)C3)CC2)O1
InChIInChI=1S/C16H25N3O7/c20-12-17-9-15(25-12)2-5-18(6-3-15)11-7-14(8-11)1-4-19(10-14)13(21)26-16(22,23)24/h11,22-24H,1-10H2,(H,17,20)
InChIKeyITCVIQQRJALYOP-UHFFFAOYSA-N
XLogP-0.86
TPSA131.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 10015278
2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 154589259
8-(3,3-dimethylcyclopentyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 154571916
ethyl 2-(4-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 122539524
tert-butyl 7,9-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
CID 134201957
ethyl 2-[4,4-dimethyl-2-oxo-3-(2,2,2-trifluoroethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 122539529
3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 146818238
tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746
tert-butyl 3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 158570326
2-[2-oxo-3-[5-[2-(2-oxo-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carbonyl]oxypentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 145155423
tert-butyl 2-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303221
2-(3-oxospiro[5,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,4'-piperidine]-1'-yl)-6-azaspiro[3.4]octane-6-carboxylic acid
CID 122539550

Frequently Asked Questions

What is the IUPAC name of trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate (CID 145155410) is trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate is O=C1NCC2(CCN(C3CC4(CCN(C(=O)OC(O)(O)O)C4)C3)CC2)O1.
What is the InChIKey of trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is ITCVIQQRJALYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O7/c20-12-17-9-15(25-12)2-5-18(6-3-15)11-7-14(8-11)1-4-19(10-14)13(21)26-16(22,23)24/h11,22-24H,1-10H2,(H,17,20).
What are the key properties of trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate?
trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 371.39 g/mol, XLogP of -0.86, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxymethyl 2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 145155410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).