ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate

C13H22ClNO3 — CID 63679178

IUPACethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C13H22ClNO3/c1-4-18-11(16)10-5-7-15(8-6-10)12(17)13(2,3)9-14/h10H,4-9H2,1-3H3
InChIKeyFCPXQORCAPBNBP-UHFFFAOYSA-N
MW275.78 g/mol
LogP2.05
Rot. Bonds4

About ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate

ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 63679178) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID63679178
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Nameethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C13H22ClNO3/c1-4-18-11(16)10-5-7-15(8-6-10)12(17)13(2,3)9-14/h10H,4-9H2,1-3H3
InChIKeyFCPXQORCAPBNBP-UHFFFAOYSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 63666746
ethyl 1-(3-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 64685754
ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate
CID 60723356
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
ethyl 1-[(2R)-2-chloropropanoyl]piperidine-4-carboxylate
CID 7063284
ethyl 1-[2-(tert-butylamino)acetyl]piperidine-4-carboxylate
CID 47010749
ethyl 1-(methylcarbamoyl)piperidine-4-carboxylate
CID 13106482
ethyl 1-(trifluoromethylcarbamoyl)piperidine-4-carboxylate
CID 108865828
ethyl 1-(3,3,4-trimethylpent-1-en-2-yl)piperidine-4-carboxylate
CID 129182710
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
ethyl 1-(2-ethylbutanoyl)piperidine-4-carboxylate
CID 4294885

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 63679178) is ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)(C)CCl)CC1.
What is the InChIKey of ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is FCPXQORCAPBNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO3/c1-4-18-11(16)10-5-7-15(8-6-10)12(17)13(2,3)9-14/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate?
ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 275.78 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 63679178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).