4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate

C16H21NO5 — CID 10425319

IUPAC4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate
SMILESCOC(=O)[C@@H](C)C(C(=O)OC(C)(C)C)C(=O)c1ccccn1
InChIInChI=1S/C16H21NO5/c1-10(14(19)21-5)12(15(20)22-16(2,3)4)13(18)11-8-6-7-9-17-11/h6-10,12H,1-5H3/t10-,12?/m0/s1
InChIKeyQJURELMGBFBQCC-NUHJPDEHSA-N
MW307.35 g/mol
LogP2.03
Rot. Bonds5

About 4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate

4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate (PubChem CID 10425319) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate
PubChem CID10425319
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate
SMILESCOC(=O)[C@@H](C)C(C(=O)OC(C)(C)C)C(=O)c1ccccn1
InChIInChI=1S/C16H21NO5/c1-10(14(19)21-5)12(15(20)22-16(2,3)4)13(18)11-8-6-7-9-17-11/h6-10,12H,1-5H3/t10-,12?/m0/s1
InChIKeyQJURELMGBFBQCC-NUHJPDEHSA-N
XLogP2.03
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl carbamate;pyridine-2-carboxamide
CID 175209186
methyl 2-methyl-3-pyridin-2-ylbutanoate
CID 102470935
2-anilino-1-pyridin-2-ylpropan-1-one
CID 160887436
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
1-aminoethyl pyridine-2-carboxylate
CID 141264689
2,2-diethoxy-1-pyridin-2-ylethanone
CID 13057565
tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate
CID 66337615
methyl 2-iodo-3-(pyridine-2-carbonylamino)propanoate
CID 103493160
2-amino-3-oxo-3-pyridin-2-ylpropanoic acid
CID 116920563
N-[2,3-dimethyl-3-(pyridine-2-carbonylamino)butan-2-yl]pyridine-2-carboxamide
CID 15860605
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate (CID 10425319) is 4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate is COC(=O)[C@@H](C)C(C(=O)OC(C)(C)C)C(=O)c1ccccn1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate?
The InChIKey is QJURELMGBFBQCC-NUHJPDEHSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(14(19)21-5)12(15(20)22-16(2,3)4)13(18)11-8-6-7-9-17-11/h6-10,12H,1-5H3/t10-,12?/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate?
4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate has a molecular weight of 307.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate is sourced from PubChem (CID 10425319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).