[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate

C13H22N2O6 — CID 91072364

IUPAC[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1OC(=O)O
InChIInChI=1S/C13H22N2O6/c1-8(14-11(17)21-13(2,3)4)10(16)15-7-5-6-9(15)20-12(18)19/h8-9H,5-7H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyMIGHLJHHHPAIQM-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.54
Rot. Bonds3

About [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate

[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate (PubChem CID 91072364) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate
PubChem CID91072364
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1OC(=O)O
InChIInChI=1S/C13H22N2O6/c1-8(14-11(17)21-13(2,3)4)10(16)15-7-5-6-9(15)20-12(18)19/h8-9H,5-7H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyMIGHLJHHHPAIQM-UHFFFAOYSA-N
XLogP1.54
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate?
The IUPAC name of [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate (CID 91072364) is [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate?
The canonical SMILES for [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate is CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1OC(=O)O.
What is the InChIKey of [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate?
The InChIKey is MIGHLJHHHPAIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-8(14-11(17)21-13(2,3)4)10(16)15-7-5-6-9(15)20-12(18)19/h8-9H,5-7H2,1-4H3,(H,14,17)(H,18,19).
What are the key properties of [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate?
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 302.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 91072364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).