tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate

C20H28ClNO3 — CID 170377310

IUPACtert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCCC12CCC(COc3ccc(Cl)cc3)(CC1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClNO3/c1-5-19-10-12-20(13-11-19,22(19)17(23)25-18(2,3)4)14-24-16-8-6-15(21)7-9-16/h6-9H,5,10-14H2,1-4H3
InChIKeyHEJKVNHLGUQMOB-UHFFFAOYSA-N
MW365.90 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 170377310) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID170377310
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Nametert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCCC12CCC(COc3ccc(Cl)cc3)(CC1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H28ClNO3/c1-5-19-10-12-20(13-11-19,22(19)17(23)25-18(2,3)4)14-24-16-8-6-15(21)7-9-16/h6-9H,5,10-14H2,1-4H3
InChIKeyHEJKVNHLGUQMOB-UHFFFAOYSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.90
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 170377310) is tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate is CCC12CCC(COc3ccc(Cl)cc3)(CC1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is HEJKVNHLGUQMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO3/c1-5-19-10-12-20(13-11-19,22(19)17(23)25-18(2,3)4)14-24-16-8-6-15(21)7-9-16/h6-9H,5,10-14H2,1-4H3.
What are the key properties of tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 365.90 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-chlorophenoxy)methyl]-4-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 170377310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).