tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate

C16H31N3O2 — CID 57076224

IUPACtert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate
SMILESCCCCC[C@H](C)C[C@H](CN=[N+]=[N-])CC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O2/c1-6-7-8-9-13(2)10-14(12-18-19-17)11-15(20)21-16(3,4)5/h13-14H,6-12H2,1-5H3/t13-,14-/m0/s1
InChIKeyQHLKPULAHJOZGD-KBPBESRZSA-N
MW297.44 g/mol
LogP5.25
Rot. Bonds10

About tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate

tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate (PubChem CID 57076224) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate
PubChem CID57076224
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate
SMILESCCCCC[C@H](C)C[C@H](CN=[N+]=[N-])CC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O2/c1-6-7-8-9-13(2)10-14(12-18-19-17)11-15(20)21-16(3,4)5/h13-14H,6-12H2,1-5H3/t13-,14-/m0/s1
InChIKeyQHLKPULAHJOZGD-KBPBESRZSA-N
XLogP5.25
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,5-dimethyldodecanoate
CID 118536069
tert-butyl 3-methyloctanoate
CID 118562795
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
tert-butyl (3S,5R)-3-amino-5-methylnonanoate
CID 86594296
tert-butyl 3-ethylheptanoate
CID 545580
tert-butyl 5-methyl-3-oxononanoate
CID 57036646
tert-butyl (3S)-3-aminodecanoate
CID 165357180
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
tert-butyl 2-(heptan-2-ylamino)acetate
CID 60680829
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate?
The IUPAC name of tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate (CID 57076224) is tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate.
What is the SMILES notation for tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate?
The canonical SMILES for tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate is CCCCC[C@H](C)C[C@H](CN=[N+]=[N-])CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate?
The InChIKey is QHLKPULAHJOZGD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-6-7-8-9-13(2)10-14(12-18-19-17)11-15(20)21-16(3,4)5/h13-14H,6-12H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate?
tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate has a molecular weight of 297.44 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-(azidomethyl)-5-methyldecanoate is sourced from PubChem (CID 57076224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).