3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid

C7H11NO4 — CID 69403824

IUPAC3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid
SMILESCOC(=O)C1(C)CN(C(=O)O)C1
InChIInChI=1S/C7H11NO4/c1-7(5(9)12-2)3-8(4-7)6(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyBIAHLDKKPZZAFL-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.16
Rot. Bonds1

About 3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid

3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid (PubChem CID 69403824) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid
PubChem CID69403824
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid
SMILESCOC(=O)C1(C)CN(C(=O)O)C1
InChIInChI=1S/C7H11NO4/c1-7(5(9)12-2)3-8(4-7)6(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyBIAHLDKKPZZAFL-UHFFFAOYSA-N
XLogP0.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-((Tert-butoxy)carbonyl)-3-methylazetidine-3-carboxylic acid
CID 53234194
3-(2,2-Dimethylpropoxycarbonyl)-3-fluoroazetidine-1-carboxylic acid
CID 138689957
1-(Methoxycarbonyl)azetidine-3-carboxylic acid
CID 20598063
3-Methoxycarbonylazetidine-1-carboxylic acid
CID 21113214
1-Butoxycarbonylazetidine-3-carboxylic acid
CID 54366080
1-Tert-butyl 3-methyl 3-methylazetidine-1,3-dicarboxylate
CID 57415890
3-[(2-Methylpropan-2-yl)oxycarbonyl]azetidine-1-carboxylic acid
CID 57454946
3-[Methoxycarbonyl(methyl)amino]propanoic acid
CID 60990003
1-Ethoxycarbonylazetidine-3-carboxylic acid
CID 64261239
3-Methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-1-carboxylic acid
CID 90219659
1-Butoxycarbonyl-3-methylazetidine-3-carboxylic acid
CID 90812672
3-Methylazetidine-1,3-dicarboxylic acid
CID 91269893

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid (CID 69403824) is 3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid is COC(=O)C1(C)CN(C(=O)O)C1.
What is the InChIKey of 3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid?
The InChIKey is BIAHLDKKPZZAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-7(5(9)12-2)3-8(4-7)6(10)11/h3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid?
3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid has a molecular weight of 173.17 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-3-methylazetidine-1-carboxylic acid is sourced from PubChem (CID 69403824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).