tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H33NO4 — CID 68711976

IUPACtert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC2CCC(C)(C)OC2)COC1(C)C
InChIInChI=1S/C18H33NO4/c1-16(2,3)23-15(20)19-14(12-22-18(19,6)7)10-13-8-9-17(4,5)21-11-13/h13-14H,8-12H2,1-7H3
InChIKeyLYDHTGUHSWCQNR-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 68711976) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID68711976
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC2CCC(C)(C)OC2)COC1(C)C
InChIInChI=1S/C18H33NO4/c1-16(2,3)23-15(20)19-14(12-22-18(19,6)7)10-13-8-9-17(4,5)21-11-13/h13-14H,8-12H2,1-7H3
InChIKeyLYDHTGUHSWCQNR-UHFFFAOYSA-N
XLogP3.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 10635974
tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 66895101
tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23650636
tert-butyl 4-[(cyclobutylamino)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101043369
tert-butyl (4S)-4-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119
tert-butyl (4S)-4-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161
4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid
CID 68653916
tert-butyl (4S)-4-[(2S)-3,3-difluoro-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118422566
tert-butyl (4S)-4-(furan-3-ylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25224151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 68711976) is tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CC2CCC(C)(C)OC2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is LYDHTGUHSWCQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-16(2,3)23-15(20)19-14(12-22-18(19,6)7)10-13-8-9-17(4,5)21-11-13/h13-14H,8-12H2,1-7H3.
What are the key properties of tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68711976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).