tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid

C16H21N3O4 — CID 69229703

IUPACtert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C16H21N3O4/c1-16(2,3)19(15(22)23)11-7-8-18-12-9(13(11)20)5-4-6-10(12)17-14(18)21/h4-6,11,13,20H,7-8H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyZWEUAYQTWUXYDL-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.91
Rot. Bonds1

About tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid

tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid (PubChem CID 69229703) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid
PubChem CID69229703
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nametert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C16H21N3O4/c1-16(2,3)19(15(22)23)11-7-8-18-12-9(13(11)20)5-4-6-10(12)17-14(18)21/h4-6,11,13,20H,7-8H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyZWEUAYQTWUXYDL-UHFFFAOYSA-N
XLogP1.91
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid?
The IUPAC name of tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid (CID 69229703) is tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid.
What is the SMILES notation for tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid?
The canonical SMILES for tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid is CC(C)(C)N(C(=O)O)C1CCn2c(=O)[nH]c3cccc(c32)C1O.
What is the InChIKey of tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid?
The InChIKey is ZWEUAYQTWUXYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2,3)19(15(22)23)11-7-8-18-12-9(13(11)20)5-4-6-10(12)17-14(18)21/h4-6,11,13,20H,7-8H2,1-3H3,(H,17,21)(H,22,23).
What are the key properties of tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid?
tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid has a molecular weight of 319.36 g/mol, XLogP of 1.91, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(9-hydroxy-2-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)carbamic acid is sourced from PubChem (CID 69229703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).