tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C21H29NO4 — CID 171970313

IUPACtert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOc1ccc(C2=CC3CCCC(C2)N3C(=O)OC(C)(C)C)cc1CO
InChIInChI=1S/C21H29NO4/c1-21(2,3)26-20(24)22-17-6-5-7-18(22)12-15(11-17)14-8-9-19(25-4)16(10-14)13-23/h8-11,17-18,23H,5-7,12-13H2,1-4H3
InChIKeyWPXRKGCCRODJHJ-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171970313) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171970313
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nametert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOc1ccc(C2=CC3CCCC(C2)N3C(=O)OC(C)(C)C)cc1CO
InChIInChI=1S/C21H29NO4/c1-21(2,3)26-20(24)22-17-6-5-7-18(22)12-15(11-17)14-8-9-19(25-4)16(10-14)13-23/h8-11,17-18,23H,5-7,12-13H2,1-4H3
InChIKeyWPXRKGCCRODJHJ-UHFFFAOYSA-N
XLogP4.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171970313) is tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is COc1ccc(C2=CC3CCCC(C2)N3C(=O)OC(C)(C)C)cc1CO.
What is the InChIKey of tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is WPXRKGCCRODJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-21(2,3)26-20(24)22-17-6-5-7-18(22)12-15(11-17)14-8-9-19(25-4)16(10-14)13-23/h8-11,17-18,23H,5-7,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171970313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).