tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate

C13H25NO3 — CID 130839341

IUPACtert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC[C@H]1CO
InChIInChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14-9-7-5-4-6-8-11(14)10-15/h11,15H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyTYRXKGMWMPEIOG-NSHDSACASA-N
MW243.35 g/mol
LogP2.55
Rot. Bonds1

About tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate (PubChem CID 130839341) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
PubChem CID130839341
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC[C@H]1CO
InChIInChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14-9-7-5-4-6-8-11(14)10-15/h11,15H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyTYRXKGMWMPEIOG-NSHDSACASA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
CID 160782701
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tert-butyl 2-(aminomethyl)azepane-1-carboxylate
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tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
CID 96581062
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
tert-butyl 2-(2-cyclopropyl-2-oxoethyl)piperidine-1-carboxylate
CID 79536550
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate (CID 130839341) is tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC[C@H]1CO.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate?
The InChIKey is TYRXKGMWMPEIOG-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14-9-7-5-4-6-8-11(14)10-15/h11,15H,4-10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate is sourced from PubChem (CID 130839341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).