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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Related Compounds

CID 178041515
CID 178041515
CID 178041578
CID 178041578
CID 178041587
CID 178041587
CID 178041627
CID 178041627
CID 178042156
CID 178042156
CID 178042305
CID 178042305
CID 178042371
CID 178042371
CID 178043021
CID 178043021
CID 109953889
CID 109953889
CID 10971347
CID 10971347
CID 14708122
CID 14708122
CID 14708124
CID 14708124

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).