tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate

C20H28ClNO5 — CID 71072832

IUPACtert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate
SMILESCOC(=O)COC(c1ccc(Cl)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28ClNO5/c1-20(2,3)27-19(24)22-11-9-15(10-12-22)18(26-13-17(23)25-4)14-5-7-16(21)8-6-14/h5-8,15,18H,9-13H2,1-4H3
InChIKeyQPYPRFGYBICJLA-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate (PubChem CID 71072832) has the molecular formula C20H28ClNO5 and a molecular weight of 397.90 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate
PubChem CID71072832
Molecular FormulaC20H28ClNO5
Molecular Weight397.90 g/mol
Exact Mass397.17
IUPAC Nametert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate
SMILESCOC(=O)COC(c1ccc(Cl)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28ClNO5/c1-20(2,3)27-19(24)22-11-9-15(10-12-22)18(26-13-17(23)25-4)14-5-7-16(21)8-6-14/h5-8,15,18H,9-13H2,1-4H3
InChIKeyQPYPRFGYBICJLA-UHFFFAOYSA-N
XLogP4.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
CID 175975859
tert-butyl 4-[1-(4-chlorophenyl)propylcarbamoyl]piperidine-1-carboxylate
CID 24613419
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate
CID 70916211
tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate
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tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[1-(4-chlorophenyl)-1-hydroxypropyl]piperidine-1-carboxylate
CID 70946864
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
CID 137373052
tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate
CID 70155834
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate (CID 71072832) is tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate is COC(=O)COC(c1ccc(Cl)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate?
The InChIKey is QPYPRFGYBICJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO5/c1-20(2,3)27-19(24)22-11-9-15(10-12-22)18(26-13-17(23)25-4)14-5-7-16(21)8-6-14/h5-8,15,18H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate has a molecular weight of 397.90 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71072832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).