tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C16H30N2O3S — CID 134424896

IUPACtert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)SN1CCOC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H30N2O3S/c1-13(2)22-18-10-11-20-16(12-18)6-8-17(9-7-16)14(19)21-15(3,4)5/h13H,6-12H2,1-5H3
InChIKeyCPHVJGKSWURFSH-UHFFFAOYSA-N
MW330.49 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 134424896) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID134424896
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Nametert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)SN1CCOC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H30N2O3S/c1-13(2)22-18-10-11-20-16(12-18)6-8-17(9-7-16)14(19)21-15(3,4)5/h13H,6-12H2,1-5H3
InChIKeyCPHVJGKSWURFSH-UHFFFAOYSA-N
XLogP3.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 151011850
tert-butyl 4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 171919158
tert-butyl 4-(oxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 169160969
tert-butyl 2-tert-butyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 170651649
tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486
tert-butyl 9-oxo-1-oxa-4-azaspiro[5.5]undecane-4-carboxylate
CID 71305766
tert-butyl 4-(pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 118570228
tert-butyl 6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 82386799
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylpiperidine-1-carboxylate
CID 11824008
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 134424896) is tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)SN1CCOC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is CPHVJGKSWURFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-13(2)22-18-10-11-20-16(12-18)6-8-17(9-7-16)14(19)21-15(3,4)5/h13H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 330.49 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 134424896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).