tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate

C12H22ClNO2 — CID 129372327

IUPACtert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CCCl
InChIInChI=1S/C12H22ClNO2/c1-12(2,3)16-11(15)14-9-5-4-6-10(14)7-8-13/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyDHPDWNGMRGHEES-SNVBAGLBSA-N
MW247.77 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate

tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate (PubChem CID 129372327) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
PubChem CID129372327
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC Nametert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CCCl
InChIInChI=1S/C12H22ClNO2/c1-12(2,3)16-11(15)14-9-5-4-6-10(14)7-8-13/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyDHPDWNGMRGHEES-SNVBAGLBSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate
CID 58574825
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 86313536
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
CID 96581062
tert-butyl 2-(2-cyclopropyl-2-oxoethyl)piperidine-1-carboxylate
CID 79536550

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate (CID 129372327) is tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1CCCl.
What is the InChIKey of tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate?
The InChIKey is DHPDWNGMRGHEES-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22ClNO2/c1-12(2,3)16-11(15)14-9-5-4-6-10(14)7-8-13/h10H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate?
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate has a molecular weight of 247.77 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate is sourced from PubChem (CID 129372327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).