tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate

C13H22ClNO3 — CID 59342433

IUPACtert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate
SMILESCC(O)C(Cl)=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22ClNO3/c1-9(16)11(14)10-5-7-15(8-6-10)12(17)18-13(2,3)4/h9,16H,5-8H2,1-4H3
InChIKeyKGBGOLRYELGNJM-UHFFFAOYSA-N
MW275.78 g/mol
LogP2.89
Rot. Bonds1

About tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate

tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate (PubChem CID 59342433) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate
PubChem CID59342433
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Nametert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate
SMILESCC(O)C(Cl)=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22ClNO3/c1-9(16)11(14)10-5-7-15(8-6-10)12(17)18-13(2,3)4/h9,16H,5-8H2,1-4H3
InChIKeyKGBGOLRYELGNJM-UHFFFAOYSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 88986772
CID 88986772
tert-butyl 4-[chloro-(methylsulfonyloxyamino)methylidene]piperidine-1-carboxylate
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tert-butyl 4-methylidenepiperidine-1-carboxylate
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tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
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CID 70116186
tert-butyl (3R)-3-[(1R)-1-hydroxy-2-methylpropyl]-4-oxopiperidine-1-carboxylate
CID 11975533
4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid
CID 10834544
tert-butyl 4-chlorosulfonylpiperazine-1-carboxylate
CID 22914649
tert-butyl azacyclopentadecane-1-carboxylate
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tert-butyl azetidine-1-carboxylate iodide
CID 86693715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate (CID 59342433) is tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate is CC(O)C(Cl)=C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate?
The InChIKey is KGBGOLRYELGNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO3/c1-9(16)11(14)10-5-7-15(8-6-10)12(17)18-13(2,3)4/h9,16H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate?
tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate has a molecular weight of 275.78 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-chloro-2-hydroxypropylidene)piperidine-1-carboxylate is sourced from PubChem (CID 59342433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).