tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate

C13H21NO4 — CID 102646604

IUPACtert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(C2=CCCCO2)C1
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(15)14-8-13(16,9-14)10-6-4-5-7-17-10/h6,16H,4-5,7-9H2,1-3H3
InChIKeyBCEFVNHDFQHAEU-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.66
Rot. Bonds1

About tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 102646604) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate
PubChem CID102646604
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(C2=CCCCO2)C1
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(15)14-8-13(16,9-14)10-6-4-5-7-17-10/h6,16H,4-5,7-9H2,1-3H3
InChIKeyBCEFVNHDFQHAEU-UHFFFAOYSA-N
XLogP1.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(furan-2-yl)-3-hydroxyazetidine-1-carboxylate
CID 53439643
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 8-oxo-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 99114871
tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate
CID 135331679
tert-butyl 3-hydroxy-3-(5-methyl-3-pyridinyl)azetidine-1-carboxylate
CID 115373753
tert-butyl 5-oxo-2-azaspiro[3.5]non-6-ene-2-carboxylate
CID 176544846
tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 155978021
tert-butyl 8-methylidene-5-oxa-2-azaspiro[3.5]nonane-2-carboxylate
CID 170986746
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 8-methyl-5-oxa-2-azaspiro[3.5]non-7-ene-2-carboxylate
CID 146273012
tert-butyl 4-(3,4-dihydro-2H-pyran-6-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 126834665
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate (CID 102646604) is tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(C2=CCCCO2)C1.
What is the InChIKey of tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is BCEFVNHDFQHAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(15)14-8-13(16,9-14)10-6-4-5-7-17-10/h6,16H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 102646604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).