tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate

C12H18N2O3 — CID 165488428

IUPACtert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate
SMILESCC(C)(C)OC(=O)C(N)C(O)c1ccncc1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)9(13)10(15)8-4-6-14-7-5-8/h4-7,9-10,15H,13H2,1-3H3
InChIKeyXRWFGMXZYGJRRT-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.78
Rot. Bonds3

About tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate

tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate (PubChem CID 165488428) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate
PubChem CID165488428
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate
SMILESCC(C)(C)OC(=O)C(N)C(O)c1ccncc1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)9(13)10(15)8-4-6-14-7-5-8/h4-7,9-10,15H,13H2,1-3H3
InChIKeyXRWFGMXZYGJRRT-UHFFFAOYSA-N
XLogP0.78
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125458790
tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate
CID 46900208
(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864496
tert-butyl (2R,3S)-2-amino-3-hydroxy-3-(3-methyl-2-pyridinyl)propanoate
CID 125456367
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 59864494
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449408
ethyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 126836049
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449410
tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575
tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125456888
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
2-amino-N,N-diethyl-3-hydroxy-3-pyridin-4-ylpropanamide
CID 68953760

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate?
The IUPAC name of tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate (CID 165488428) is tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate.
What is the SMILES notation for tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate?
The canonical SMILES for tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate is CC(C)(C)OC(=O)C(N)C(O)c1ccncc1.
What is the InChIKey of tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate?
The InChIKey is XRWFGMXZYGJRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)9(13)10(15)8-4-6-14-7-5-8/h4-7,9-10,15H,13H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate?
tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate has a molecular weight of 238.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 165488428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).