tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate

C16H26N4O6 — CID 86756622

IUPACtert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate
SMILESCOC(=O)[C@@H](N)CN1C(=O)N(C(=O)OC(C)(C)C)C2(CCNCC2)C1=O
InChIInChI=1S/C16H26N4O6/c1-15(2,3)26-14(24)20-13(23)19(9-10(17)11(21)25-4)12(22)16(20)5-7-18-8-6-16/h10,18H,5-9,17H2,1-4H3/t10-/m0/s1
InChIKeyILRRERMBFKVJFN-JTQLQIEISA-N
MW370.41 g/mol
LogP-0.19
Rot. Bonds3

About tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate

tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate (PubChem CID 86756622) has the molecular formula C16H26N4O6 and a molecular weight of 370.41 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate
PubChem CID86756622
Molecular FormulaC16H26N4O6
Molecular Weight370.41 g/mol
Exact Mass370.19
IUPAC Nametert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate
SMILESCOC(=O)[C@@H](N)CN1C(=O)N(C(=O)OC(C)(C)C)C2(CCNCC2)C1=O
InChIInChI=1S/C16H26N4O6/c1-15(2,3)26-14(24)20-13(23)19(9-10(17)11(21)25-4)12(22)16(20)5-7-18-8-6-16/h10,18H,5-9,17H2,1-4H3/t10-/m0/s1
InChIKeyILRRERMBFKVJFN-JTQLQIEISA-N
XLogP-0.19
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-1-carboxylate
CID 67979785
methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167435574
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730214
tert-butyl 4-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 82387927
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
tert-butyl 2-amino-2-(4-hydroxypiperidin-4-yl)acetate
CID 69414376
tert-butyl N-(4-oxo-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)carbamate
CID 118994116
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl 10-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 74788415
tert-butyl 2-(2-amino-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 84715449
N-(5,5-dimethylhexan-2-yl)-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120634804
tert-butyl 7-[(2S)-3-cyclopropyl-1-methoxy-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 162478854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate (CID 86756622) is tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate is COC(=O)[C@@H](N)CN1C(=O)N(C(=O)OC(C)(C)C)C2(CCNCC2)C1=O.
What is the InChIKey of tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate?
The InChIKey is ILRRERMBFKVJFN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H26N4O6/c1-15(2,3)26-14(24)20-13(23)19(9-10(17)11(21)25-4)12(22)16(20)5-7-18-8-6-16/h10,18H,5-9,17H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate?
tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate has a molecular weight of 370.41 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 86756622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).