tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C16H27NO4 — CID 66895101

IUPACtert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C[C@@H]2CC=CCO2)COC1(C)C
InChIInChI=1S/C16H27NO4/c1-15(2,3)21-14(18)17-12(11-20-16(17,4)5)10-13-8-6-7-9-19-13/h6-7,12-13H,8-11H2,1-5H3/t12?,13-/m0/s1
InChIKeyIAYMUZZUYPRTPT-ABLWVSNPSA-N
MW297.40 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 66895101) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID66895101
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C[C@@H]2CC=CCO2)COC1(C)C
InChIInChI=1S/C16H27NO4/c1-15(2,3)21-14(18)17-12(11-20-16(17,4)5)10-13-8-6-7-9-19-13/h6-7,12-13H,8-11H2,1-5H3/t12?,13-/m0/s1
InChIKeyIAYMUZZUYPRTPT-ABLWVSNPSA-N
XLogP3.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl 4-[(2S)-2,5-dihydrofuran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135036905
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797
tert-butyl (4S)-4-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161
tert-butyl 4-[(6,6-dimethyloxan-3-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68711976
tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 11042946
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 (4S)-4-[(2S)-3,3-difluoro-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118422566
tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23650636
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-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 66895101) is tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C[C@@H]2CC=CCO2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is IAYMUZZUYPRTPT-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H27NO4/c1-15(2,3)21-14(18)17-12(11-20-16(17,4)5)10-13-8-6-7-9-19-13/h6-7,12-13H,8-11H2,1-5H3/t12?,13-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-3,6-dihydro-2H-pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 66895101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).