2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium

C14H23N2O3+ — CID 2027404

IUPAC2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium
SMILESCC(C)[NH+](CCNC(=O)c1ccc(=O)oc1)C(C)C
InChIInChI=1S/C14H22N2O3/c1-10(2)16(11(3)4)8-7-15-14(18)12-5-6-13(17)19-9-12/h5-6,9-11H,7-8H2,1-4H3,(H,15,18)/p+1
InChIKeyQXDRKQCQWBMPHX-UHFFFAOYSA-O
MW267.35 g/mol
LogP0.07
Rot. Bonds6

About 2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium

2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium (PubChem CID 2027404) has the molecular formula C14H23N2O3+ and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium
PubChem CID2027404
Molecular FormulaC14H23N2O3+
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium
SMILESCC(C)[NH+](CCNC(=O)c1ccc(=O)oc1)C(C)C
InChIInChI=1S/C14H22N2O3/c1-10(2)16(11(3)4)8-7-15-14(18)12-5-6-13(17)19-9-12/h5-6,9-11H,7-8H2,1-4H3,(H,15,18)/p+1
InChIKeyQXDRKQCQWBMPHX-UHFFFAOYSA-O
XLogP0.07
TPSA63.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium?
The IUPAC name of 2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium (CID 2027404) is 2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium.
What is the SMILES notation for 2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium?
The canonical SMILES for 2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium is CC(C)[NH+](CCNC(=O)c1ccc(=O)oc1)C(C)C.
What is the InChIKey of 2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium?
The InChIKey is QXDRKQCQWBMPHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N2O3/c1-10(2)16(11(3)4)8-7-15-14(18)12-5-6-13(17)19-9-12/h5-6,9-11H,7-8H2,1-4H3,(H,15,18)/p+1.
What are the key properties of 2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium?
2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium has a molecular weight of 267.35 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxopyran-3-carbonyl)amino]ethyl-di(propan-2-yl)azanium is sourced from PubChem (CID 2027404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).