tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate

C14H25NO3 — CID 59493904

IUPACtert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(C[C@H]1CO)CC2(C)C
InChIInChI=1S/C14H25NO3/c1-12(2,3)18-11(17)15-9-14(6-10(15)7-16)8-13(14,4)5/h10,16H,6-9H2,1-5H3/t10-,14-/m0/s1
InChIKeyRTHAIBOPHFURMV-HZMBPMFUSA-N
MW255.36 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 59493904) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID59493904
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@]2(C[C@H]1CO)CC2(C)C
InChIInChI=1S/C14H25NO3/c1-12(2,3)18-11(17)15-9-14(6-10(15)7-16)8-13(14,4)5/h10,16H,6-9H2,1-5H3/t10-,14-/m0/s1
InChIKeyRTHAIBOPHFURMV-HZMBPMFUSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate (CID 59493904) is tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1C[C@]2(C[C@H]1CO)CC2(C)C.
What is the InChIKey of tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is RTHAIBOPHFURMV-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H25NO3/c1-12(2,3)18-11(17)15-9-14(6-10(15)7-16)8-13(14,4)5/h10,16H,6-9H2,1-5H3/t10-,14-/m0/s1.
What are the key properties of tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6S)-6-(hydroxymethyl)-2,2-dimethyl-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 59493904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).