tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate

C13H22ClNO5 — CID 69348723

IUPACtert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate
SMILESCC(C)(C)OC(=O)C(OC(=O)OCCl)C1CCNCC1
InChIInChI=1S/C13H22ClNO5/c1-13(2,3)20-11(16)10(19-12(17)18-8-14)9-4-6-15-7-5-9/h9-10,15H,4-8H2,1-3H3
InChIKeyGBSDXLAEDSFMGS-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.05
Rot. Bonds4

About tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate

tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate (PubChem CID 69348723) has the molecular formula C13H22ClNO5 and a molecular weight of 307.77 g/mol. Its IUPAC name is tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate.

Molecular Properties

Compound Nametert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate
PubChem CID69348723
Molecular FormulaC13H22ClNO5
Molecular Weight307.77 g/mol
Exact Mass307.12
IUPAC Nametert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate
SMILESCC(C)(C)OC(=O)C(OC(=O)OCCl)C1CCNCC1
InChIInChI=1S/C13H22ClNO5/c1-13(2,3)20-11(16)10(19-12(17)18-8-14)9-4-6-15-7-5-9/h9-10,15H,4-8H2,1-3H3
InChIKeyGBSDXLAEDSFMGS-UHFFFAOYSA-N
XLogP2.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-amino-2,2-dimethyl-3-piperidin-4-ylpropyl)carbamate
CID 115052275
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-4-ylacetate
CID 86309585
2-methoxy-2-piperidin-4-ylacetamide
CID 126521917
tert-butyl piperidin-4-yl carbonate
CID 22078382
(2-amino-1-piperidin-4-ylethyl) 2,2-dimethylpropanoate
CID 174587762
tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate
CID 87909351
tert-butyl N-(1-piperidin-4-ylethylamino)carbamate
CID 130856094
tert-butyl 3-[hydroxy(piperidin-4-yl)methyl]azetidine-1-carboxylate
CID 155895775
tert-butyl 2-cyclopentylpropanoate
CID 142496420
tert-butyl 2-(4-methylcyclohexyl)-2-(4-methylcyclohexyl)oxyacetate
CID 139810711
tert-butyl N-[(2R,4S)-4-methyl-2-piperidin-4-ylhexyl]carbamate
CID 95241766
tert-butyl (2R)-2-amino-2-[(3R)-piperidin-3-yl]acetate
CID 86307985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate?
The IUPAC name of tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate (CID 69348723) is tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate.
What is the SMILES notation for tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate?
The canonical SMILES for tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate is CC(C)(C)OC(=O)C(OC(=O)OCCl)C1CCNCC1.
What is the InChIKey of tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate?
The InChIKey is GBSDXLAEDSFMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO5/c1-13(2,3)20-11(16)10(19-12(17)18-8-14)9-4-6-15-7-5-9/h9-10,15H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate?
tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate has a molecular weight of 307.77 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(chloromethoxycarbonyloxy)-2-piperidin-4-ylacetate is sourced from PubChem (CID 69348723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).