tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H29NO3 — CID 11278980

IUPACtert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29NO3/c1-14(15-8-6-5-7-9-15)23-18-12-16-10-11-17(13-18)21(16)19(22)24-20(2,3)4/h5-9,14,16-18H,10-13H2,1-4H3/t14?,16-,17+,18?
InChIKeyOHPQMQPTZDUVCV-JGAFYBCUSA-N
MW331.46 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11278980) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11278980
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nametert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29NO3/c1-14(15-8-6-5-7-9-15)23-18-12-16-10-11-17(13-18)21(16)19(22)24-20(2,3)4/h5-9,14,16-18H,10-13H2,1-4H3/t14?,16-,17+,18?
InChIKeyOHPQMQPTZDUVCV-JGAFYBCUSA-N
XLogP4.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl (1S,5R)-3-(3-methoxy-2-methyl-2-phenylpropanoyl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175724920
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113263414
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126732829
tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88908984
tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 66840399
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11278980) is tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OHPQMQPTZDUVCV-JGAFYBCUSA-N. The full InChI is InChI=1S/C20H29NO3/c1-14(15-8-6-5-7-9-15)23-18-12-16-10-11-17(13-18)21(16)19(22)24-20(2,3)4/h5-9,14,16-18H,10-13H2,1-4H3/t14?,16-,17+,18?.
What are the key properties of tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11278980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).