(Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium

C13H18NO2+ — CID 135042080

IUPAC(Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium
SMILESCC(C)/C=[N+](/C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18NO2/c1-11(2)9-14(3)13(15)16-10-12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3/q+1/b14-9-
InChIKeyPIZZTSWSFDIOQQ-ZROIWOOFSA-N
MW220.29 g/mol
LogP2.69
Rot. Bonds3

About (Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium

(Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium (PubChem CID 135042080) has the molecular formula C13H18NO2+ and a molecular weight of 220.29 g/mol. Its IUPAC name is (Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium.

Molecular Properties

Compound Name(Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium
PubChem CID135042080
Molecular FormulaC13H18NO2+
Molecular Weight220.29 g/mol
Exact Mass220.13
IUPAC Name(Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium
SMILESCC(C)/C=[N+](/C)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18NO2/c1-11(2)9-14(3)13(15)16-10-12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3/q+1/b14-9-
InChIKeyPIZZTSWSFDIOQQ-ZROIWOOFSA-N
XLogP2.69
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-aminopropanoate
CID 726858
(E)-3-methyl-1-phenylmethoxybut-1-en-1-ol
CID 15837583
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 3-hydroxybutanoate
CID 562226
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl acetate
CID 8785
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
(Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid
CID 101339378
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
benzyl 2-acetyl-3-oxobutanoate
CID 15496135

Frequently Asked Questions

What is the IUPAC name of (Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium?
The IUPAC name of (Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium (CID 135042080) is (Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium.
What is the SMILES notation for (Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium?
The canonical SMILES for (Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium is CC(C)/C=[N+](/C)C(=O)OCc1ccccc1.
What is the InChIKey of (Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium?
The InChIKey is PIZZTSWSFDIOQQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C13H18NO2/c1-11(2)9-14(3)13(15)16-10-12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3/q+1/b14-9-.
What are the key properties of (Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium?
(Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium has a molecular weight of 220.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-methyl-(2-methylpropylidene)-phenylmethoxycarbonylazanium is sourced from PubChem (CID 135042080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).