butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate

C12H20ClNO3 — CID 126513567

IUPACbutyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCCC1CC(=O)Cl
InChIInChI=1S/C12H20ClNO3/c1-2-3-8-17-12(16)14-7-5-4-6-10(14)9-11(13)15/h10H,2-9H2,1H3
InChIKeyWKSNBWJYHMUVKL-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.93
Rot. Bonds5

About butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate

butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 126513567) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate
PubChem CID126513567
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Namebutyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCCC1CC(=O)Cl
InChIInChI=1S/C12H20ClNO3/c1-2-3-8-17-12(16)14-7-5-4-6-10(14)9-11(13)15/h10H,2-9H2,1H3
InChIKeyWKSNBWJYHMUVKL-UHFFFAOYSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate
CID 142779221
(2R)-1-butoxycarbonylpiperidine-2-carboxylic acid
CID 70196600
butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164522994
butyl 2-formylpyrrolidine-1-carboxylate
CID 54059986
butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate
CID 67426103
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
(2S)-1-butoxycarbonylpyrrolidine-2-carboxylic acid
CID 10976836
3-(dimethylamino)propyl 2-[2-(octadecylamino)ethyl]piperidine-1-carboxylate
CID 18789477
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
(2R)-1-butoxycarbonylazetidine-2-carboxylic acid
CID 69461964
methyl (2S)-2-(2-oxopentyl)piperidine-1-carboxylate
CID 10513498

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate (CID 126513567) is butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate is CCCCOC(=O)N1CCCCC1CC(=O)Cl.
What is the InChIKey of butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is WKSNBWJYHMUVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO3/c1-2-3-8-17-12(16)14-7-5-4-6-10(14)9-11(13)15/h10H,2-9H2,1H3.
What are the key properties of butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate?
butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 261.75 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 126513567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).