1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate

C12H22N2O6 — CID 174731876

IUPAC1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate
SMILESCC(C)(C)OC(=O)[C@@H](CCC(=O)OCN)C(=O)OCN
InChIInChI=1S/C12H22N2O6/c1-12(2,3)20-11(17)8(10(16)19-7-14)4-5-9(15)18-6-13/h8H,4-7,13-14H2,1-3H3/t8-/m0/s1
InChIKeyXGZFCNOESJICGN-QMMMGPOBSA-N
MW290.32 g/mol
LogP-0.36
Rot. Bonds7

About 1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate

1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate (PubChem CID 174731876) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate
PubChem CID174731876
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate
SMILESCC(C)(C)OC(=O)[C@@H](CCC(=O)OCN)C(=O)OCN
InChIInChI=1S/C12H22N2O6/c1-12(2,3)20-11(17)8(10(16)19-7-14)4-5-9(15)18-6-13/h8H,4-7,13-14H2,1-3H3/t8-/m0/s1
InChIKeyXGZFCNOESJICGN-QMMMGPOBSA-N
XLogP-0.36
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
ditert-butyl 2-(6-oxoheptyl)propanedioate
CID 58794714
ditert-butyl 2-(sulfanylmethyl)pentanedioate
CID 54099863
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid
CID 154734289
tert-butyl 4,5-diaminopentanoate
CID 54288904
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
CID 88883424
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
tert-butyl (4R)-4-aminopentanoate
CID 58781983
heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
CID 157481862

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate?
The IUPAC name of 1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate (CID 174731876) is 1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate is CC(C)(C)OC(=O)[C@@H](CCC(=O)OCN)C(=O)OCN.
What is the InChIKey of 1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate?
The InChIKey is XGZFCNOESJICGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-12(2,3)20-11(17)8(10(16)19-7-14)4-5-9(15)18-6-13/h8H,4-7,13-14H2,1-3H3/t8-/m0/s1.
What are the key properties of 1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate?
1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate has a molecular weight of 290.32 g/mol, XLogP of -0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-bis(aminomethyl) 1-O-tert-butyl (1R)-propane-1,1,3-tricarboxylate is sourced from PubChem (CID 174731876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).