tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid

C19H26N2O4 — CID 135305760

IUPACtert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid
SMILESCC(C)CC(CC1=[N+]([O-])c2ccccc2C1=O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C19H26N2O4/c1-12(2)10-13(20(18(23)24)19(3,4)5)11-16-17(22)14-8-6-7-9-15(14)21(16)25/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)
InChIKeyKKLIWCQXVAUXPI-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid

tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid (PubChem CID 135305760) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid
PubChem CID135305760
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid
SMILESCC(C)CC(CC1=[N+]([O-])c2ccccc2C1=O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C19H26N2O4/c1-12(2)10-13(20(18(23)24)19(3,4)5)11-16-17(22)14-8-6-7-9-15(14)21(16)25/h6-9,12-13H,10-11H2,1-5H3,(H,23,24)
InChIKeyKKLIWCQXVAUXPI-UHFFFAOYSA-N
XLogP4.05
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid (CID 135305760) is tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid is CC(C)CC(CC1=[N+]([O-])c2ccccc2C1=O)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid?
The InChIKey is KKLIWCQXVAUXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-12(2)10-13(20(18(23)24)19(3,4)5)11-16-17(22)14-8-6-7-9-15(14)21(16)25/h6-9,12-13H,10-11H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid?
tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid has a molecular weight of 346.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-methyl-1-(1-oxido-3-oxoindol-1-ium-2-yl)pentan-2-yl]carbamic acid is sourced from PubChem (CID 135305760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).