ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate

C19H35N3O4 — CID 134851747

IUPACditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC2(CCN(C(=O)OC(C)(C)C)CC2)N1
InChIInChI=1S/C19H35N3O4/c1-14-12-22(16(24)26-18(5,6)7)13-19(20-14)8-10-21(11-9-19)15(23)25-17(2,3)4/h14,20H,8-13H2,1-7H3
InChIKeyKCQLAUJNTYNCGV-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.98
Rot. Bonds

About ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate

ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate (PubChem CID 134851747) has the molecular formula C19H35N3O4 and a molecular weight of 369.51 g/mol. Its IUPAC name is ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate
PubChem CID134851747
Molecular FormulaC19H35N3O4
Molecular Weight369.51 g/mol
Exact Mass369.26
IUPAC Nameditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC2(CCN(C(=O)OC(C)(C)C)CC2)N1
InChIInChI=1S/C19H35N3O4/c1-14-12-22(16(24)26-18(5,6)7)13-19(20-14)8-10-21(11-9-19)15(23)25-17(2,3)4/h14,20H,8-13H2,1-7H3
InChIKeyKCQLAUJNTYNCGV-UHFFFAOYSA-N
XLogP2.98
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 392872
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CID 17750356
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate--hydrogen chloride (1/1)
CID 17750357
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate
CID 17750358
Tert-butyl 4-(2-(piperazin-1-yl)ethyl)piperidine-1-carboxylate
CID 19602955
Tert-butyl 4-(piperazin-1-ylmethyl)piperidine-1-carboxylate
CID 22321697
tert-Butyl 4-amino-4-(aminomethyl)piperidine-1-carboxylate
CID 22975818
tert-Butyl 1,8-diazaspiro[5.5]undecane-1-carboxylate
CID 24740465
tert-Butyl 1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 25216345
tert-butyl N-methyl-N-(4-methylpiperidin-4-yl)carbamate
CID 50988935
tert-butyl N-[1-(piperidin-4-yl)piperidin-4-yl]carbamate
CID 53415234
Tert-butyl 4-amino-(1,4'-bipiperidine)-1'-carboxylate
CID 53415311

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate?
The IUPAC name of ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate (CID 134851747) is ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate?
The canonical SMILES for ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate is CC1CN(C(=O)OC(C)(C)C)CC2(CCN(C(=O)OC(C)(C)C)CC2)N1.
What is the InChIKey of ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate?
The InChIKey is KCQLAUJNTYNCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O4/c1-14-12-22(16(24)26-18(5,6)7)13-19(20-14)8-10-21(11-9-19)15(23)25-17(2,3)4/h14,20H,8-13H2,1-7H3.
What are the key properties of ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate?
ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate has a molecular weight of 369.51 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate is sourced from PubChem (CID 134851747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).