tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate

C21H28N2O3 — CID 10959228

IUPACtert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOc1ccc([C@@H](C)N[C@@H](CC(=O)OC(C)(C)C)c2cccnc2)cc1
InChIInChI=1S/C21H28N2O3/c1-15(16-8-10-18(25-5)11-9-16)23-19(17-7-6-12-22-14-17)13-20(24)26-21(2,3)4/h6-12,14-15,19,23H,13H2,1-5H3/t15-,19+/m1/s1
InChIKeyFXXPKLKQZHPHPB-BEFAXECRSA-N
MW356.47 g/mol
LogP4.21
Rot. Bonds7

About tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate

tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 10959228) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID10959228
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nametert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOc1ccc([C@@H](C)N[C@@H](CC(=O)OC(C)(C)C)c2cccnc2)cc1
InChIInChI=1S/C21H28N2O3/c1-15(16-8-10-18(25-5)11-9-16)23-19(17-7-6-12-22-14-17)13-20(24)26-21(2,3)4/h6-12,14-15,19,23H,13H2,1-5H3/t15-,19+/m1/s1
InChIKeyFXXPKLKQZHPHPB-BEFAXECRSA-N
XLogP4.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate (CID 10959228) is tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate is COc1ccc([C@@H](C)N[C@@H](CC(=O)OC(C)(C)C)c2cccnc2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is FXXPKLKQZHPHPB-BEFAXECRSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15(16-8-10-18(25-5)11-9-16)23-19(17-7-6-12-22-14-17)13-20(24)26-21(2,3)4/h6-12,14-15,19,23H,13H2,1-5H3/t15-,19+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate?
tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 356.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 10959228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).