tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate

C14H25NO4 — CID 122450812

IUPACtert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(CCCOC2)C[C@H]1CO
InChIInChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-9-14(7-11(15)8-16)5-4-6-18-10-14/h11,16H,4-10H2,1-3H3/t11-,14-/m0/s1
InChIKeyBECUAAYUZOYDHT-FZMZJTMJSA-N
MW271.36 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 122450812) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID122450812
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(CCCOC2)C[C@H]1CO
InChIInChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-9-14(7-11(15)8-16)5-4-6-18-10-14/h11,16H,4-10H2,1-3H3/t11-,14-/m0/s1
InChIKeyBECUAAYUZOYDHT-FZMZJTMJSA-N
XLogP1.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate (CID 122450812) is tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@]2(CCCOC2)C[C@H]1CO.
What is the InChIKey of tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is BECUAAYUZOYDHT-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-9-14(7-11(15)8-16)5-4-6-18-10-14/h11,16H,4-10H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate?
tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-(hydroxymethyl)-7-oxa-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 122450812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).