tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate

C17H25ClN2O4 — CID 124562037

IUPACtert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)C[C@@H](O)c1c(Cl)ccnc1NC(=O)C(C)(C)C
InChIInChI=1S/C17H25ClN2O4/c1-16(2,3)15(23)20-14-13(10(18)7-8-19-14)11(21)9-12(22)24-17(4,5)6/h7-8,11,21H,9H2,1-6H3,(H,19,20,23)/t11-/m1/s1
InChIKeySJTJUWNIASJADU-LLVKDONJSA-N
MW356.85 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate

tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate (PubChem CID 124562037) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate
PubChem CID124562037
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Nametert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)C[C@@H](O)c1c(Cl)ccnc1NC(=O)C(C)(C)C
InChIInChI=1S/C17H25ClN2O4/c1-16(2,3)15(23)20-14-13(10(18)7-8-19-14)11(21)9-12(22)24-17(4,5)6/h7-8,11,21H,9H2,1-6H3,(H,19,20,23)/t11-/m1/s1
InChIKeySJTJUWNIASJADU-LLVKDONJSA-N
XLogP3.48
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate?
The IUPAC name of tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate (CID 124562037) is tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate?
The canonical SMILES for tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate is CC(C)(C)OC(=O)C[C@@H](O)c1c(Cl)ccnc1NC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate?
The InChIKey is SJTJUWNIASJADU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25ClN2O4/c1-16(2,3)15(23)20-14-13(10(18)7-8-19-14)11(21)9-12(22)24-17(4,5)6/h7-8,11,21H,9H2,1-6H3,(H,19,20,23)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate?
tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate has a molecular weight of 356.85 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-chloro-2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate is sourced from PubChem (CID 124562037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).