4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid

C11H17NO4 — CID 114421064

IUPAC4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
SMILESC=CCOC(=O)N1CCC(C)CC1C(=O)O
InChIInChI=1S/C11H17NO4/c1-3-6-16-11(15)12-5-4-8(2)7-9(12)10(13)14/h3,8-9H,1,4-7H2,2H3,(H,13,14)
InChIKeyQCIYBFIFXRJQCQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.49
Rot. Bonds3

About 4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid

4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid (PubChem CID 114421064) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
PubChem CID114421064
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
SMILESC=CCOC(=O)N1CCC(C)CC1C(=O)O
InChIInChI=1S/C11H17NO4/c1-3-6-16-11(15)12-5-4-8(2)7-9(12)10(13)14/h3,8-9H,1,4-7H2,2H3,(H,13,14)
InChIKeyQCIYBFIFXRJQCQ-UHFFFAOYSA-N
XLogP1.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(2-prop-2-enoxyethylcarbamoyl)piperidine-2-carboxylic acid
CID 114265002
(4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 58822358
1-(3-aminopropanoyl)-4-methylpiperidine-2-carboxylic acid
CID 115867436
4-methylidene-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 167731596
1-(3-cyclopentylpropanoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421123
1-hexanoyl-4-methylpiperidine-2-carboxylic acid
CID 114421742
1-[(2S)-2-aminobutanoyl]-4-methylpiperidine-2-carboxylic acid
CID 103871148
2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 10956492
(2R,4S)-4-azido-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
CID 165495284
1-(2,2-dimethylbutanoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421662
4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
CID 18534717
4-methyl-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-2-carboxylic acid
CID 103309287

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid (CID 114421064) is 4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid is C=CCOC(=O)N1CCC(C)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid?
The InChIKey is QCIYBFIFXRJQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-6-16-11(15)12-5-4-8(2)7-9(12)10(13)14/h3,8-9H,1,4-7H2,2H3,(H,13,14).
What are the key properties of 4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid?
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114421064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).