3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid

C10H15NO4 — CID 167718053

IUPAC3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid
SMILESCC1=C(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H15NO4/c1-6-5-11(7(6)8(12)13)9(14)15-10(2,3)4/h5H2,1-4H3,(H,12,13)
InChIKeySRHFXRFZYLECTJ-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.60
Rot. Bonds1

About 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid

3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid (PubChem CID 167718053) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid
PubChem CID167718053
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid
SMILESCC1=C(C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H15NO4/c1-6-5-11(7(6)8(12)13)9(14)15-10(2,3)4/h5H2,1-4H3,(H,12,13)
InChIKeySRHFXRFZYLECTJ-UHFFFAOYSA-N
XLogP1.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 139034369
tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
CID 132527370
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 6-bromo-5-methyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 172993096
tert-butyl (2Z)-2-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate
CID 142783710
1-O-tert-butyl 4-O-methyl 2-oxo-4-phenylpiperidine-1,4-dicarboxylate
CID 58783948
tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate
CID 168877214
tert-butyl 1-oxo-2-azaspiro[4.4]nonane-2-carboxylate
CID 139533484

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid (CID 167718053) is 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid is CC1=C(C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid?
The InChIKey is SRHFXRFZYLECTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-6-5-11(7(6)8(12)13)9(14)15-10(2,3)4/h5H2,1-4H3,(H,12,13).
What are the key properties of 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid?
3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-azete-4-carboxylic acid is sourced from PubChem (CID 167718053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).