tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate

C18H35N3O3 — CID 58245054

IUPACtert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCN(C)CCCCC1COC2(CCN(C(=O)OC(C)(C)C)CC2)N1
InChIInChI=1S/C18H35N3O3/c1-17(2,3)24-16(22)21-12-9-18(10-13-21)19-15(14-23-18)8-6-7-11-20(4)5/h15,19H,6-14H2,1-5H3
InChIKeyDYEHTTNCHZZACR-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.43
Rot. Bonds5

About tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 58245054) has the molecular formula C18H35N3O3 and a molecular weight of 341.50 g/mol. Its IUPAC name is tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID58245054
Molecular FormulaC18H35N3O3
Molecular Weight341.50 g/mol
Exact Mass341.27
IUPAC Nametert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCN(C)CCCCC1COC2(CCN(C(=O)OC(C)(C)C)CC2)N1
InChIInChI=1S/C18H35N3O3/c1-17(2,3)24-16(22)21-12-9-18(10-13-21)19-15(14-23-18)8-6-7-11-20(4)5/h15,19H,6-14H2,1-5H3
InChIKeyDYEHTTNCHZZACR-UHFFFAOYSA-N
XLogP2.43
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate (CID 58245054) is tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate is CN(C)CCCCC1COC2(CCN(C(=O)OC(C)(C)C)CC2)N1.
What is the InChIKey of tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is DYEHTTNCHZZACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O3/c1-17(2,3)24-16(22)21-12-9-18(10-13-21)19-15(14-23-18)8-6-7-11-20(4)5/h15,19H,6-14H2,1-5H3.
What are the key properties of tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 341.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58245054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).