tert-butyl (3S)-3-aminodecanoate

C14H29NO2 — CID 165357180

IUPACtert-butyl (3S)-3-aminodecanoate
SMILESCCCCCCC[C@H](N)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO2/c1-5-6-7-8-9-10-12(15)11-13(16)17-14(2,3)4/h12H,5-11,15H2,1-4H3/t12-/m0/s1
InChIKeyQMVYSPFPULYBLV-LBPRGKRZSA-N
MW243.39 g/mol
LogP3.41
Rot. Bonds8

About tert-butyl (3S)-3-aminodecanoate

tert-butyl (3S)-3-aminodecanoate (PubChem CID 165357180) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-aminodecanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-aminodecanoate
PubChem CID165357180
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Nametert-butyl (3S)-3-aminodecanoate
SMILESCCCCCCC[C@H](N)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO2/c1-5-6-7-8-9-10-12(15)11-13(16)17-14(2,3)4/h12H,5-11,15H2,1-4H3/t12-/m0/s1
InChIKeyQMVYSPFPULYBLV-LBPRGKRZSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
tert-butyl (3S,5R)-3-amino-5-methylnonanoate
CID 86594296
tert-butyl 3-methyloctanoate
CID 118562795
methyl (3S)-3-aminotetradecanoate
CID 162514819
butyl 3-aminooctanoate
CID 87883876
tert-butyl 3,5-dimethyldodecanoate
CID 118536069
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl 3-ethylheptanoate
CID 545580
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671
tert-butyl 2-propyldecanoate
CID 141018568

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-aminodecanoate?
The IUPAC name of tert-butyl (3S)-3-aminodecanoate (CID 165357180) is tert-butyl (3S)-3-aminodecanoate.
What is the SMILES notation for tert-butyl (3S)-3-aminodecanoate?
The canonical SMILES for tert-butyl (3S)-3-aminodecanoate is CCCCCCC[C@H](N)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-aminodecanoate?
The InChIKey is QMVYSPFPULYBLV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H29NO2/c1-5-6-7-8-9-10-12(15)11-13(16)17-14(2,3)4/h12H,5-11,15H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-aminodecanoate?
tert-butyl (3S)-3-aminodecanoate has a molecular weight of 243.39 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-aminodecanoate is sourced from PubChem (CID 165357180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).