5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid

C17H30N2O5 — CID 110200326

IUPAC5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid
SMILESCCN1C(=O)CCN(C(=O)OC(C)(C)C)CCCCCC1C(=O)O
InChIInChI=1S/C17H30N2O5/c1-5-19-13(15(21)22)9-7-6-8-11-18(12-10-14(19)20)16(23)24-17(2,3)4/h13H,5-12H2,1-4H3,(H,21,22)
InChIKeyOVHZNOBMMRGTIC-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.49
Rot. Bonds2

About 5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid

5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid (PubChem CID 110200326) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid
PubChem CID110200326
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid
SMILESCCN1C(=O)CCN(C(=O)OC(C)(C)C)CCCCCC1C(=O)O
InChIInChI=1S/C17H30N2O5/c1-5-19-13(15(21)22)9-7-6-8-11-18(12-10-14(19)20)16(23)24-17(2,3)4/h13H,5-12H2,1-4H3,(H,21,22)
InChIKeyOVHZNOBMMRGTIC-UHFFFAOYSA-N
XLogP2.49
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 59309467
1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002576
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-2-carboxylic acid
CID 86615162
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-oxopyrrolidine-2-carboxylic acid
CID 112590083
tert-butyl 7-nonyl-azacyclododecane-1-carboxylate
CID 139299125
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid?
The IUPAC name of 5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid (CID 110200326) is 5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid is CCN1C(=O)CCN(C(=O)OC(C)(C)C)CCCCCC1C(=O)O.
What is the InChIKey of 5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid?
The InChIKey is OVHZNOBMMRGTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-5-19-13(15(21)22)9-7-6-8-11-18(12-10-14(19)20)16(23)24-17(2,3)4/h13H,5-12H2,1-4H3,(H,21,22).
What are the key properties of 5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid?
5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1,5-diazacycloundecane-6-carboxylic acid is sourced from PubChem (CID 110200326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).