tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate

C14H24N2O5 — CID 140855256

IUPACtert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]2CN(CCO)C(=O)[C@H]21
InChIInChI=1S/C14H24N2O5/c1-14(2,3)21-13(20)16-8-10(18)6-9-7-15(4-5-17)12(19)11(9)16/h9-11,17-18H,4-8H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyHAJYTQVMBUGENX-DCAQKATOSA-N
MW300.36 g/mol
LogP-0.19
Rot. Bonds2

About tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate

tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate (PubChem CID 140855256) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate
PubChem CID140855256
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Nametert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]2CN(CCO)C(=O)[C@H]21
InChIInChI=1S/C14H24N2O5/c1-14(2,3)21-13(20)16-8-10(18)6-9-7-15(4-5-17)12(19)11(9)16/h9-11,17-18H,4-8H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyHAJYTQVMBUGENX-DCAQKATOSA-N
XLogP-0.19
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
2-[(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 155819570
tert-butyl (2S,4S)-2-(bromomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 170900143
sodium;hydride;(4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 173126664
tert-butyl (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
tert-butyl 2-formyl-4-hydroxypyrrolidine-1-carboxylate;methanol
CID 143021832
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl 4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 102568585
tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 155904318
tert-butyl (2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylate
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tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
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tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-hydroxypyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate (CID 140855256) is tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]2CN(CCO)C(=O)[C@H]21.
What is the InChIKey of tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate?
The InChIKey is HAJYTQVMBUGENX-DCAQKATOSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-14(2,3)21-13(20)16-8-10(18)6-9-7-15(4-5-17)12(19)11(9)16/h9-11,17-18H,4-8H2,1-3H3/t9-,10-,11-/m0/s1.
What are the key properties of tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate?
tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate has a molecular weight of 300.36 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4aS,7aS)-3-hydroxy-6-(2-hydroxyethyl)-7-oxo-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxylate is sourced from PubChem (CID 140855256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).