4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate

C16H23NO4 — CID 70336338

IUPAC4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate
SMILESCCOC(=O)C(c1cccnc1)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-6-20-15(19)13(12-8-7-9-17-10-12)11(2)14(18)21-16(3,4)5/h7-11,13H,6H2,1-5H3/t11-,13?/m1/s1
InChIKeyDWBFUDGSNFPNEL-JTDNENJMSA-N
MW293.36 g/mol
LogP2.71
Rot. Bonds5

About 4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate

4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate (PubChem CID 70336338) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate
PubChem CID70336338
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate
SMILESCCOC(=O)C(c1cccnc1)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-6-20-15(19)13(12-8-7-9-17-10-12)11(2)14(18)21-16(3,4)5/h7-11,13H,6H2,1-5H3/t11-,13?/m1/s1
InChIKeyDWBFUDGSNFPNEL-JTDNENJMSA-N
XLogP2.71
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-bromo-2-pyridin-3-ylacetate
CID 19746660
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807
(2R)-5,5,5-trifluoro-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyridin-3-ylethyl]pentanoic acid
CID 90079979
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl 3-amino-2-pyridin-3-ylpropanoate;dihydrochloride
CID 19697901
1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane
CID 143402441
3-methyl-2-pyridin-3-ylpentanoic acid
CID 80522853
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate
CID 102488380
tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate
CID 107253837
ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 124737622
ethyl 3-pyridin-3-ylpentanoate
CID 171747994

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate (CID 70336338) is 4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate is CCOC(=O)C(c1cccnc1)[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate?
The InChIKey is DWBFUDGSNFPNEL-JTDNENJMSA-N. The full InChI is InChI=1S/C16H23NO4/c1-6-20-15(19)13(12-8-7-9-17-10-12)11(2)14(18)21-16(3,4)5/h7-11,13H,6H2,1-5H3/t11-,13?/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate?
4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate has a molecular weight of 293.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl (3R)-3-methyl-2-pyridin-3-ylbutanedioate is sourced from PubChem (CID 70336338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).