tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

C22H27N3O3 — CID 70991143

IUPACtert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN(c1cncc(Oc3ccccc3)c1)C2
InChIInChI=1S/C22H27N3O3/c1-22(2,3)28-21(26)25-14-16-9-18(25)15-24(13-16)17-10-20(12-23-11-17)27-19-7-5-4-6-8-19/h4-8,10-12,16,18H,9,13-15H2,1-3H3
InChIKeyLDILXINHLPKJRQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 70991143) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
PubChem CID70991143
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nametert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN(c1cncc(Oc3ccccc3)c1)C2
InChIInChI=1S/C22H27N3O3/c1-22(2,3)28-21(26)25-14-16-9-18(25)15-24(13-16)17-10-20(12-23-11-17)27-19-7-5-4-6-8-19/h4-8,10-12,16,18H,9,13-15H2,1-3H3
InChIKeyLDILXINHLPKJRQ-UHFFFAOYSA-N
XLogP4.32
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-yloxypyrrolidine-2-carboxylic acid
CID 24902608
3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 158454131
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
tert-butyl (2S)-2-[[5-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 59371508
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (1S,4S)-5-(4-phenylmethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166525680
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate
CID 69000587
tert-butyl 3-[3-(methoxymethoxy)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177022191

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (CID 70991143) is tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN(c1cncc(Oc3ccccc3)c1)C2.
What is the InChIKey of tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is LDILXINHLPKJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(2,3)28-21(26)25-14-16-9-18(25)15-24(13-16)17-10-20(12-23-11-17)27-19-7-5-4-6-8-19/h4-8,10-12,16,18H,9,13-15H2,1-3H3.
What are the key properties of tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-phenoxy-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 70991143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).