tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate

C21H33ClN2O3 — CID 58420813

IUPACtert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(C)(C)N(OCc2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C21H33ClN2O3/c1-19(2,3)27-18(25)23-17-12-20(4,5)24(21(6,7)13-17)26-14-15-8-10-16(22)11-9-15/h8-11,17H,12-14H2,1-7H3,(H,23,25)
InChIKeyKGRQLWOSAJOYSB-UHFFFAOYSA-N
MW396.96 g/mol
LogP5.32
Rot. Bonds4

About tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate

tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate (PubChem CID 58420813) has the molecular formula C21H33ClN2O3 and a molecular weight of 396.96 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate
PubChem CID58420813
Molecular FormulaC21H33ClN2O3
Molecular Weight396.96 g/mol
Exact Mass396.22
IUPAC Nametert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(C)(C)N(OCc2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C21H33ClN2O3/c1-19(2,3)27-18(25)23-17-12-20(4,5)24(21(6,7)13-17)26-14-15-8-10-16(22)11-9-15/h8-11,17H,12-14H2,1-7H3,(H,23,25)
InChIKeyKGRQLWOSAJOYSB-UHFFFAOYSA-N
XLogP5.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate (CID 58420813) is tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CC(C)(C)N(OCc2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate?
The InChIKey is KGRQLWOSAJOYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN2O3/c1-19(2,3)27-18(25)23-17-12-20(4,5)24(21(6,7)13-17)26-14-15-8-10-16(22)11-9-15/h8-11,17H,12-14H2,1-7H3,(H,23,25).
What are the key properties of tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate has a molecular weight of 396.96 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate is sourced from PubChem (CID 58420813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).