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

C18H35NO3S — CID 154986920

IUPACtert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCSC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO3S/c1-7-8-9-10-11-12-23-14-15-13-21-18(5,6)19(15)16(20)22-17(2,3)4/h15H,7-14H2,1-6H3/t15-/m0/s1
InChIKeyYUWRXSYKKBAGSK-HNNXBMFYSA-N
MW345.55 g/mol
LogP5.06
Rot. Bonds8

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

tert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 154986920) has the molecular formula C18H35NO3S and a molecular weight of 345.55 g/mol. Its IUPAC name is tert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID154986920
Molecular FormulaC18H35NO3S
Molecular Weight345.55 g/mol
Exact Mass345.23
IUPAC Nametert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCSC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35NO3S/c1-7-8-9-10-11-12-23-14-15-13-21-18(5,6)19(15)16(20)22-17(2,3)4/h15H,7-14H2,1-6H3/t15-/m0/s1
InChIKeyYUWRXSYKKBAGSK-HNNXBMFYSA-N
XLogP5.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 154986920) is tert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCCCCCSC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YUWRXSYKKBAGSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H35NO3S/c1-7-8-9-10-11-12-23-14-15-13-21-18(5,6)19(15)16(20)22-17(2,3)4/h15H,7-14H2,1-6H3/t15-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 345.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 154986920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).