tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C20H24N4O5 — CID 118425108

IUPACtert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCN1C(=O)N(c2ccc3ocnc3c2)C2(CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C20H24N4O5/c1-19(2,3)29-18(27)23-9-7-20(8-10-23)16(25)22(4)17(26)24(20)13-5-6-15-14(11-13)21-12-28-15/h5-6,11-12H,7-10H2,1-4H3
InChIKeyMRNNILOUSRRAFP-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.00
Rot. Bonds1

About tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 118425108) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID118425108
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Nametert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCN1C(=O)N(c2ccc3ocnc3c2)C2(CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C20H24N4O5/c1-19(2,3)29-18(27)23-9-7-20(8-10-23)16(25)22(4)17(26)24(20)13-5-6-15-14(11-13)21-12-28-15/h5-6,11-12H,7-10H2,1-4H3
InChIKeyMRNNILOUSRRAFP-UHFFFAOYSA-N
XLogP3.00
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]benzotriazol-5-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 135382848
4-[9-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-11-oxa-3,7,9-triazaspiro[5.6]dodecan-7-yl]benzoic acid
CID 139342235
methyl 4-(1,3-benzoxazole-5-carbonyl)piperazine-1-carboxylate
CID 110399443
tert-butyl 1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 151169776
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118425079
tert-butyl 1-(4-chloro-3-fluorophenyl)-2-oxo-1,9-diazaspiro[5.5]undec-3-ene-9-carboxylate
CID 162778384
N-[(2R)-1-[1-(2H-benzotriazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 118425068
tert-butyl 9-(1-methyl-6-oxopyridazin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 130449700
tert-butyl 2-([1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 170986544
tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate
CID 166169115
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 118425108) is tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CN1C(=O)N(c2ccc3ocnc3c2)C2(CCN(C(=O)OC(C)(C)C)CC2)C1=O.
What is the InChIKey of tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is MRNNILOUSRRAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-19(2,3)29-18(27)23-9-7-20(8-10-23)16(25)22(4)17(26)24(20)13-5-6-15-14(11-13)21-12-28-15/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(1,3-benzoxazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 118425108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).