tert-butyl 2,2-diaminooctanoate

C12H26N2O2 — CID 88654355

IUPACtert-butyl 2,2-diaminooctanoate
SMILESCCCCCCC(N)(N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O2/c1-5-6-7-8-9-12(13,14)10(15)16-11(2,3)4/h5-9,13-14H2,1-4H3
InChIKeyNIOZELJDQODNEX-UHFFFAOYSA-N
MW230.35 g/mol
LogP1.91
Rot. Bonds6

About tert-butyl 2,2-diaminooctanoate

tert-butyl 2,2-diaminooctanoate (PubChem CID 88654355) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is tert-butyl 2,2-diaminooctanoate.

Molecular Properties

Compound Nametert-butyl 2,2-diaminooctanoate
PubChem CID88654355
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Nametert-butyl 2,2-diaminooctanoate
SMILESCCCCCCC(N)(N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H26N2O2/c1-5-6-7-8-9-12(13,14)10(15)16-11(2,3)4/h5-9,13-14H2,1-4H3
InChIKeyNIOZELJDQODNEX-UHFFFAOYSA-N
XLogP1.91
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,2-diaminoheptanoate;hydrochloride
CID 87385440
ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291
ditert-butyl 2-heptyl-2-hydrazinylpropanedioate
CID 23302094
tert-butyl 2,2-dihydroperoxyoctanoate
CID 175456717
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxohexadecanoic acid
CID 123622175
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438
tert-butyl hydrogen carbonate;octane
CID 174792423
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
tert-butyl (2S)-2-amino-2-hydroxypentanoate
CID 172785158
ditert-butyl 2-amino-2-(9-aminononyl)propanedioate
CID 91092434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-diaminooctanoate?
The IUPAC name of tert-butyl 2,2-diaminooctanoate (CID 88654355) is tert-butyl 2,2-diaminooctanoate.
What is the SMILES notation for tert-butyl 2,2-diaminooctanoate?
The canonical SMILES for tert-butyl 2,2-diaminooctanoate is CCCCCCC(N)(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-diaminooctanoate?
The InChIKey is NIOZELJDQODNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-5-6-7-8-9-12(13,14)10(15)16-11(2,3)4/h5-9,13-14H2,1-4H3.
What are the key properties of tert-butyl 2,2-diaminooctanoate?
tert-butyl 2,2-diaminooctanoate has a molecular weight of 230.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-diaminooctanoate is sourced from PubChem (CID 88654355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).