tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C15H29NO3S — CID 123906190

IUPACtert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCSCC1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3S/c1-7-8-9-20-11-12-10-18-15(5,6)16(12)13(17)19-14(2,3)4/h12H,7-11H2,1-6H3
InChIKeyZNWCQLZLAULYCP-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.89
Rot. Bonds5

About tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 123906190) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID123906190
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Nametert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCSCC1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3S/c1-7-8-9-20-11-12-10-18-15(5,6)16(12)13(17)19-14(2,3)4/h12H,7-11H2,1-6H3
InChIKeyZNWCQLZLAULYCP-UHFFFAOYSA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-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-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 20624366
(4R)-3-(Tert-butoxycarbonyl)-4-hydroxymethyl-2,2-dimethyl-1,3-thiazolidine
CID 60068811
3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 11065660
tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11290617
Tert-butyl 4-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 72163766
Tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102100788
tert-butyl (4R)-2,2,4-trimethyl-1,3-thiazolidine-3-carboxylate
CID 134942144
tert-butyl (4S)-2,2-dimethyl-4-(2-methylsulfanylethyl)-1,3-oxazolidine-3-carboxylate
CID 15817644
Tert-butyl 4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylate
CID 20624367
Tert-butyl 2,2-dimethyl-4-(sulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 21601868
Tert-butyl 3-methoxy-4-methylsulfanylpyrrolidine-1-carboxylate
CID 54070407
(R)-t-butyl-4-(hydroxymethyl)thiazolidine-3-carboxylate
CID 54275443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 123906190) is tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCSCC1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZNWCQLZLAULYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-7-8-9-20-11-12-10-18-15(5,6)16(12)13(17)19-14(2,3)4/h12H,7-11H2,1-6H3.
What are the key properties of tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 303.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 123906190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).