tert-butyl 4,8-diaminooctanoate

C12H26N2O2 — CID 155444691

IUPACtert-butyl 4,8-diaminooctanoate
SMILESCC(C)(C)OC(=O)CCC(N)CCCCN
InChIInChI=1S/C12H26N2O2/c1-12(2,3)16-11(15)8-7-10(14)6-4-5-9-13/h10H,4-9,13-14H2,1-3H3
InChIKeyYWENCIFHGLEYSD-UHFFFAOYSA-N
MW230.35 g/mol
LogP1.56
Rot. Bonds7

About tert-butyl 4,8-diaminooctanoate

tert-butyl 4,8-diaminooctanoate (PubChem CID 155444691) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is tert-butyl 4,8-diaminooctanoate.

Molecular Properties

Compound Nametert-butyl 4,8-diaminooctanoate
PubChem CID155444691
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Nametert-butyl 4,8-diaminooctanoate
SMILESCC(C)(C)OC(=O)CCC(N)CCCCN
InChIInChI=1S/C12H26N2O2/c1-12(2,3)16-11(15)8-7-10(14)6-4-5-9-13/h10H,4-9,13-14H2,1-3H3
InChIKeyYWENCIFHGLEYSD-UHFFFAOYSA-N
XLogP1.56
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4,5-diaminopentanoate
CID 54288904
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate
CID 176967754
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate
CID 144538646
5,9-diaminononan-2-one
CID 175346024
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
ditert-butyl (2R)-2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 172514329
4,9-diaminononanoic acid
CID 88791042
5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
CID 177342324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,8-diaminooctanoate?
The IUPAC name of tert-butyl 4,8-diaminooctanoate (CID 155444691) is tert-butyl 4,8-diaminooctanoate.
What is the SMILES notation for tert-butyl 4,8-diaminooctanoate?
The canonical SMILES for tert-butyl 4,8-diaminooctanoate is CC(C)(C)OC(=O)CCC(N)CCCCN.
What is the InChIKey of tert-butyl 4,8-diaminooctanoate?
The InChIKey is YWENCIFHGLEYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-12(2,3)16-11(15)8-7-10(14)6-4-5-9-13/h10H,4-9,13-14H2,1-3H3.
What are the key properties of tert-butyl 4,8-diaminooctanoate?
tert-butyl 4,8-diaminooctanoate has a molecular weight of 230.35 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,8-diaminooctanoate is sourced from PubChem (CID 155444691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).