methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate

C14H23NO6 — CID 101087905

IUPACmethyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1C[C@@H](O)[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C14H23NO6/c1-7(2)9(13(18)19-5)15-6-8(16)10-11(12(15)17)21-14(3,4)20-10/h7-11,16H,6H2,1-5H3/t8-,9+,10-,11-/m1/s1
InChIKeyDLHQODHRAVDFGL-LMLFDSFASA-N
MW301.34 g/mol
LogP-0.09
Rot. Bonds3

About methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate

methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate (PubChem CID 101087905) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate
PubChem CID101087905
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Namemethyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1C[C@@H](O)[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C14H23NO6/c1-7(2)9(13(18)19-5)15-6-8(16)10-11(12(15)17)21-14(3,4)20-10/h7-11,16H,6H2,1-5H3/t8-,9+,10-,11-/m1/s1
InChIKeyDLHQODHRAVDFGL-LMLFDSFASA-N
XLogP-0.09
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate with MolForge

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Related Compounds

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methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate
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methyl (2S)-2-[(5R)-5-cyclopenta-2,4-dien-1-yl-3-(4-methylphenyl)-4-oxoimidazolidin-1-yl]-3-methylbutanoate
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methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate
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methyl (2R)-3-methyl-2-morpholin-4-ylbutanoate
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methyl 2-(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxypropanoate
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methyl 3-methyl-2-(7-methyl-3-oxo-1,2-benzothiazol-2-yl)butanoate
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methyl (2R)-2-[(4R)-6-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-3-methylbutanoate
CID 125044410
(3aS,4R,7R,7aR)-N,7-dihydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866164
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N-(1-methoxy-3-methyl-1-oxobutan-2-yl)phosphonamidic acid
CID 102478536
methyl (2S)-2-[[3-acetamido-1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carbonyl]amino]-3-methylbutanoate
CID 10622926

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate (CID 101087905) is methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1C[C@@H](O)[C@H]2OC(C)(C)O[C@H]2C1=O.
What is the InChIKey of methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate?
The InChIKey is DLHQODHRAVDFGL-LMLFDSFASA-N. The full InChI is InChI=1S/C14H23NO6/c1-7(2)9(13(18)19-5)15-6-8(16)10-11(12(15)17)21-14(3,4)20-10/h7-11,16H,6H2,1-5H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate?
methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate has a molecular weight of 301.34 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-3-methylbutanoate is sourced from PubChem (CID 101087905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).