ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate

C12H19ClN2O4 — CID 43328968

IUPACethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NC(=O)C(C)Cl)CC1
InChIInChI=1S/C12H19ClN2O4/c1-3-19-11(17)9-4-6-15(7-5-9)12(18)14-10(16)8(2)13/h8-9H,3-7H2,1-2H3,(H,14,16,18)
InChIKeyMZVUVNNUPBCPIR-UHFFFAOYSA-N
MW290.75 g/mol
LogP1.12
Rot. Bonds3

About ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate

ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate (PubChem CID 43328968) has the molecular formula C12H19ClN2O4 and a molecular weight of 290.75 g/mol. Its IUPAC name is ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate
PubChem CID43328968
Molecular FormulaC12H19ClN2O4
Molecular Weight290.75 g/mol
Exact Mass290.10
IUPAC Nameethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NC(=O)C(C)Cl)CC1
InChIInChI=1S/C12H19ClN2O4/c1-3-19-11(17)9-4-6-15(7-5-9)12(18)14-10(16)8(2)13/h8-9H,3-7H2,1-2H3,(H,14,16,18)
InChIKeyMZVUVNNUPBCPIR-UHFFFAOYSA-N
XLogP1.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(2R)-2-chloropropanoyl]piperidine-4-carboxylate
CID 7063284
ethyl 1-(methylcarbamoyl)piperidine-4-carboxylate
CID 13106482
ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate
CID 43328963
ethyl 1-(trifluoromethylcarbamoyl)piperidine-4-carboxylate
CID 108865828
ethyl 1-(methoxymethylcarbamoyl)piperidine-4-carboxylate
CID 110675946
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-[2-(methylamino)acetyl]piperidine-4-carboxylate
CID 43086020
ethyl 1-(2-bromopropanoyl)piperidine-4-carboxylate
CID 103693267
N-(2-chloropropanoyl)azetidine-1-carboxamide
CID 126980646
ethyl 1-(2-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 43119956
ethyl 1-(pentylcarbamoyl)piperidine-4-carboxylate
CID 3860423
ethyl 1-[[(2R)-4-phenylbutan-2-yl]carbamoyl]piperidine-4-carboxylate
CID 27534219

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate (CID 43328968) is ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)NC(=O)C(C)Cl)CC1.
What is the InChIKey of ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is MZVUVNNUPBCPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O4/c1-3-19-11(17)9-4-6-15(7-5-9)12(18)14-10(16)8(2)13/h8-9H,3-7H2,1-2H3,(H,14,16,18).
What are the key properties of ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate?
ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 290.75 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloropropanoylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 43328968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).