propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate

C12H23N3O2 — CID 141044155

IUPACpropyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate
SMILESCCCOC(=O)N1CCNCC12CCNCC2
InChIInChI=1S/C12H23N3O2/c1-2-9-17-11(16)15-8-7-14-10-12(15)3-5-13-6-4-12/h13-14H,2-10H2,1H3
InChIKeyIQMKQFIFDZNUSQ-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.56
Rot. Bonds2

About propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate

propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate (PubChem CID 141044155) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate.

Molecular Properties

Compound Namepropyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate
PubChem CID141044155
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Namepropyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate
SMILESCCCOC(=O)N1CCNCC12CCNCC2
InChIInChI=1S/C12H23N3O2/c1-2-9-17-11(16)15-8-7-14-10-12(15)3-5-13-6-4-12/h13-14H,2-10H2,1H3
InChIKeyIQMKQFIFDZNUSQ-UHFFFAOYSA-N
XLogP0.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 379660
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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 4-(piperidin-3-yl)piperazine-1-carboxylate
CID 54593612
1,8-Diazaspiro[5.5]undecane-8-carboxylic acid tert-butyl ester
CID 56962139

Frequently Asked Questions

What is the IUPAC name of propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate?
The IUPAC name of propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate (CID 141044155) is propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate.
What is the SMILES notation for propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate?
The canonical SMILES for propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate is CCCOC(=O)N1CCNCC12CCNCC2.
What is the InChIKey of propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate?
The InChIKey is IQMKQFIFDZNUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-2-9-17-11(16)15-8-7-14-10-12(15)3-5-13-6-4-12/h13-14H,2-10H2,1H3.
What are the key properties of propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate?
propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1,4,9-triazaspiro[5.5]undecane-1-carboxylate is sourced from PubChem (CID 141044155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).