1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate

C21H37N3O6 — CID 134851745

IUPAC1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)C2(CCN(C(=O)OC(C)(C)C)CC2)CN1
InChIInChI=1S/C21H37N3O6/c1-8-28-16(25)15-13-24(18(27)30-20(5,6)7)21(14-22-15)9-11-23(12-10-21)17(26)29-19(2,3)4/h15,22H,8-14H2,1-7H3
InChIKeyICRMFSFJUWUMQD-UHFFFAOYSA-N
MW427.54 g/mol
LogP2.53
Rot. Bonds2

About 1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate

1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate (PubChem CID 134851745) has the molecular formula C21H37N3O6 and a molecular weight of 427.54 g/mol. Its IUPAC name is 1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate.

Molecular Properties

Compound Name1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate
PubChem CID134851745
Molecular FormulaC21H37N3O6
Molecular Weight427.54 g/mol
Exact Mass427.27
IUPAC Name1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)C2(CCN(C(=O)OC(C)(C)C)CC2)CN1
InChIInChI=1S/C21H37N3O6/c1-8-28-16(25)15-13-24(18(27)30-20(5,6)7)21(14-22-15)9-11-23(12-10-21)17(26)29-19(2,3)4/h15,22H,8-14H2,1-7H3
InChIKeyICRMFSFJUWUMQD-UHFFFAOYSA-N
XLogP2.53
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate with MolForge

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Related Compounds

ethyl N-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]alaninate
CID 56741563
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CID 21926007
tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 23540253
Tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate
CID 54524982
Ethyl([1,4']bipiperidinyl-4-yl-tert-butoxycarbonyl-amino)-acetate
CID 57807378
Tert-butyl 4-[3-(morpholin-4-ylcarbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 57955742
1-(1,1-Dimethylethyl) 3-ethyl 4-[2-({[(1,1-dimethylethyl)oxy]carbonyl}amino)ethyl]-1,3-piperazinedicarboxylate
CID 59215848
Tert-butyl 4-(1-ethoxycarbonylmethyl-4-methyl-piperidin-4-yl)-piperazine-1-carboxylate
CID 66941718
ethyl (2S)-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazine-2-carboxylate
CID 66941916
Tert-butyl 4-[2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]ethylamino]piperidine-1-carboxylate
CID 69227460
tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70091689
tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70109908

Frequently Asked Questions

What is the IUPAC name of 1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate?
The IUPAC name of 1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate (CID 134851745) is 1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate.
What is the SMILES notation for 1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate?
The canonical SMILES for 1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)C2(CCN(C(=O)OC(C)(C)C)CC2)CN1.
What is the InChIKey of 1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate?
The InChIKey is ICRMFSFJUWUMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O6/c1-8-28-16(25)15-13-24(18(27)30-20(5,6)7)21(14-22-15)9-11-23(12-10-21)17(26)29-19(2,3)4/h15,22H,8-14H2,1-7H3.
What are the key properties of 1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate?
1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate has a molecular weight of 427.54 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,9-O-ditert-butyl 3-O-ethyl 1,4,9-triazaspiro[5.5]undecane-1,3,9-tricarboxylate is sourced from PubChem (CID 134851745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).