tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

C30H58N6O4 — CID 175732852

IUPACtert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(CCCN)CC2)C1.CC(C)(C)OC(=O)N1CC2(CCN(CCCN)CC2)C1
InChIInChI=1S/2C15H29N3O2/c2*1-14(2,3)20-13(19)18-11-15(12-18)5-9-17(10-6-15)8-4-7-16/h2*4-12,16H2,1-3H3
InChIKeyVBUAESMUGPERII-UHFFFAOYSA-N
MW566.83 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 175732852) has the molecular formula C30H58N6O4 and a molecular weight of 566.83 g/mol. Its IUPAC name is tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID175732852
Molecular FormulaC30H58N6O4
Molecular Weight566.83 g/mol
Exact Mass566.45
IUPAC Nametert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(CCCN)CC2)C1.CC(C)(C)OC(=O)N1CC2(CCN(CCCN)CC2)C1
InChIInChI=1S/2C15H29N3O2/c2*1-14(2,3)20-13(19)18-11-15(12-18)5-9-17(10-6-15)8-4-7-16/h2*4-12,16H2,1-3H3
InChIKeyVBUAESMUGPERII-UHFFFAOYSA-N
XLogP3.34
TPSA117.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.83
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 175732852) is tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(CCCN)CC2)C1.CC(C)(C)OC(=O)N1CC2(CCN(CCCN)CC2)C1.
What is the InChIKey of tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is VBUAESMUGPERII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H29N3O2/c2*1-14(2,3)20-13(19)18-11-15(12-18)5-9-17(10-6-15)8-4-7-16/h2*4-12,16H2,1-3H3.
What are the key properties of tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 566.83 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-aminopropyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 175732852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).