tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride

C20H31ClN2O2 — CID 70092550

IUPACtert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[C@@H]1CN2CCC1CC2.Cl
InChIInChI=1S/C20H30N2O2.ClH/c1-20(2,3)24-19(23)17(13-15-7-5-4-6-8-15)21-18-14-22-11-9-16(18)10-12-22;/h4-8,16-18,21H,9-14H2,1-3H3;1H/t17-,18+;/m0./s1
InChIKeyBJWRPCQPOFEAQQ-CJRXIRLBSA-N
MW366.93 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride

tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride (PubChem CID 70092550) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride
PubChem CID70092550
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Nametert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[C@@H]1CN2CCC1CC2.Cl
InChIInChI=1S/C20H30N2O2.ClH/c1-20(2,3)24-19(23)17(13-15-7-5-4-6-8-15)21-18-14-22-11-9-16(18)10-12-22;/h4-8,16-18,21H,9-14H2,1-3H3;1H/t17-,18+;/m0./s1
InChIKeyBJWRPCQPOFEAQQ-CJRXIRLBSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59401188
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CID 14997630
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CID 10046806
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CID 48735739
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
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tert-butyl (2S)-2-[[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)piperidin-4-yl]amino]-3-phenylpropanoate
CID 54766503
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 177315861

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride (CID 70092550) is tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[C@@H]1CN2CCC1CC2.Cl.
What is the InChIKey of tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is BJWRPCQPOFEAQQ-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H30N2O2.ClH/c1-20(2,3)24-19(23)17(13-15-7-5-4-6-8-15)21-18-14-22-11-9-16(18)10-12-22;/h4-8,16-18,21H,9-14H2,1-3H3;1H/t17-,18+;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride?
tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 366.93 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 70092550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).