1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate

C10H20N2O4 — CID 91491713

IUPAC1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
SMILESCOC(=O)CCC(N)(N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O4/c1-9(2,3)16-8(14)10(11,12)6-5-7(13)15-4/h5-6,11-12H2,1-4H3
InChIKeyFBJDPRHFFWAXFG-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.10
Rot. Bonds4

About 1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate

1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate (PubChem CID 91491713) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
PubChem CID91491713
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
SMILESCOC(=O)CCC(N)(N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O4/c1-9(2,3)16-8(14)10(11,12)6-5-7(13)15-4/h5-6,11-12H2,1-4H3
InChIKeyFBJDPRHFFWAXFG-UHFFFAOYSA-N
XLogP-0.10
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 174781753
2,3-diamino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 174781750
tert-butyl 2,2-diaminoheptanoate;hydrochloride
CID 87385440
tert-butyl 2,2-diaminooctanoate
CID 88654355
4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate
CID 54473599
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
CID 86644353
methyl 7-hydroxy-4,4-dimethylheptanoate
CID 174794936
tert-butyl 2-amino-2,2-diethoxyacetate
CID 87520437

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate (CID 91491713) is 1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate is COC(=O)CCC(N)(N)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate?
The InChIKey is FBJDPRHFFWAXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-9(2,3)16-8(14)10(11,12)6-5-7(13)15-4/h5-6,11-12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate?
1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate has a molecular weight of 232.28 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate is sourced from PubChem (CID 91491713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).