tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate

C17H27N3O5 — CID 177364802

IUPACtert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
SMILESCn1nccc1[C@H]1[C@H](O)[C@@H]2OC(C)(C)OC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O5/c1-16(2,3)25-15(22)20-11-9-23-17(4,5)24-14(11)13(21)12(20)10-7-8-18-19(10)6/h7-8,11-14,21H,9H2,1-6H3/t11-,12+,13+,14-/m1/s1
InChIKeyNBAMOHZZGIEFFI-ZOBORPQBSA-N
MW353.42 g/mol
LogP1.59
Rot. Bonds1

About tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate

tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate (PubChem CID 177364802) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
PubChem CID177364802
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Nametert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
SMILESCn1nccc1[C@H]1[C@H](O)[C@@H]2OC(C)(C)OC[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O5/c1-16(2,3)25-15(22)20-11-9-23-17(4,5)24-14(11)13(21)12(20)10-7-8-18-19(10)6/h7-8,11-14,21H,9H2,1-6H3/t11-,12+,13+,14-/m1/s1
InChIKeyNBAMOHZZGIEFFI-ZOBORPQBSA-N
XLogP1.59
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

(6S,7S,7aR)-2,2,5-trimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol
CID 177364819
tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 177364924
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 79087786
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol
CID 79094374
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82869889
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103008341
Tert-butyl 3-[1-hydroxy-2-(1-methylpyrazol-3-yl)ethyl]morpholine-4-carboxylate
CID 103554264
Tert-butyl 3-[1-hydroxy-3-(2-methylpyrazol-3-yl)propyl]morpholine-4-carboxylate
CID 103554269

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate (CID 177364802) is tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate is Cn1nccc1[C@H]1[C@H](O)[C@@H]2OC(C)(C)OC[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
The InChIKey is NBAMOHZZGIEFFI-ZOBORPQBSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-16(2,3)25-15(22)20-11-9-23-17(4,5)24-14(11)13(21)12(20)10-7-8-18-19(10)6/h7-8,11-14,21H,9H2,1-6H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,6S,7S,7aR)-7-hydroxy-2,2-dimethyl-6-(2-methylpyrazol-3-yl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate is sourced from PubChem (CID 177364802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).