bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine

C16H31N5O4 — CID 172811806

IUPACbis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine
SMILESCC(C)(C)N.O=C(O)N1C[C@H]2CNC[C@H]21.O=C(O)N1C[C@H]2CNC[C@H]21
InChIInChI=1S/2C6H10N2O2.C4H11N/c2*9-6(10)8-3-4-1-7-2-5(4)8;1-4(2,3)5/h2*4-5,7H,1-3H2,(H,9,10);5H2,1-3H3/t2*4-,5-;/m11./s1
InChIKeySGVGCOHVYXGBBZ-KKXFCUFMSA-N
MW357.46 g/mol
LogP-0.12
Rot. Bonds

About bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine

bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine (PubChem CID 172811806) has the molecular formula C16H31N5O4 and a molecular weight of 357.46 g/mol. Its IUPAC name is bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine.

Molecular Properties

Compound Namebis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine
PubChem CID172811806
Molecular FormulaC16H31N5O4
Molecular Weight357.46 g/mol
Exact Mass357.24
IUPAC Namebis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine
SMILESCC(C)(C)N.O=C(O)N1C[C@H]2CNC[C@H]21.O=C(O)N1C[C@H]2CNC[C@H]21
InChIInChI=1S/2C6H10N2O2.C4H11N/c2*9-6(10)8-3-4-1-7-2-5(4)8;1-4(2,3)5/h2*4-5,7H,1-3H2,(H,9,10);5H2,1-3H3/t2*4-,5-;/m11./s1
InChIKeySGVGCOHVYXGBBZ-KKXFCUFMSA-N
XLogP-0.12
TPSA131.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine?
The IUPAC name of bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine (CID 172811806) is bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine.
What is the SMILES notation for bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine?
The canonical SMILES for bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine is CC(C)(C)N.O=C(O)N1C[C@H]2CNC[C@H]21.O=C(O)N1C[C@H]2CNC[C@H]21.
What is the InChIKey of bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine?
The InChIKey is SGVGCOHVYXGBBZ-KKXFCUFMSA-N. The full InChI is InChI=1S/2C6H10N2O2.C4H11N/c2*9-6(10)8-3-4-1-7-2-5(4)8;1-4(2,3)5/h2*4-5,7H,1-3H2,(H,9,10);5H2,1-3H3/t2*4-,5-;/m11./s1.
What are the key properties of bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine?
bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine has a molecular weight of 357.46 g/mol, XLogP of -0.12, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1R,5S)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylic acid);2-methylpropan-2-amine is sourced from PubChem (CID 172811806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).