tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate

C17H31NO9 — CID 100945398

IUPACtert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCO[C@H]1O[C@H](CO)[C@@H](C(O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)[C@H](O)[C@H]1O
InChIInChI=1S/C17H31NO9/c1-17(2,3)27-16(24)18-6-8(20)5-9(18)12(21)11-10(7-19)26-15(25-4)14(23)13(11)22/h8-15,19-23H,5-7H2,1-4H3/t8-,9+,10-,11+,12?,13+,14-,15+/m1/s1
InChIKeyUQRWXWTYVBSKMJ-WQNHQKDXSA-N
MW393.43 g/mol
LogP-1.58
Rot. Bonds4

About tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 100945398) has the molecular formula C17H31NO9 and a molecular weight of 393.43 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID100945398
Molecular FormulaC17H31NO9
Molecular Weight393.43 g/mol
Exact Mass393.20
IUPAC Nametert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCO[C@H]1O[C@H](CO)[C@@H](C(O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)[C@H](O)[C@H]1O
InChIInChI=1S/C17H31NO9/c1-17(2,3)27-16(24)18-6-8(20)5-9(18)12(21)11-10(7-19)26-15(25-4)14(23)13(11)22/h8-15,19-23H,5-7H2,1-4H3/t8-,9+,10-,11+,12?,13+,14-,15+/m1/s1
InChIKeyUQRWXWTYVBSKMJ-WQNHQKDXSA-N
XLogP-1.58
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate (CID 100945398) is tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate is CO[C@H]1O[C@H](CO)[C@@H](C(O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)[C@H](O)[C@H]1O.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is UQRWXWTYVBSKMJ-WQNHQKDXSA-N. The full InChI is InChI=1S/C17H31NO9/c1-17(2,3)27-16(24)18-6-8(20)5-9(18)12(21)11-10(7-19)26-15(25-4)14(23)13(11)22/h8-15,19-23H,5-7H2,1-4H3/t8-,9+,10-,11+,12?,13+,14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 393.43 g/mol, XLogP of -1.58, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 100945398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).