tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate

C16H27NO8 — CID 23601239

IUPACtert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1[C@H](O)[C@H]1[C@@H](O)[C@@H]2CO[C@H](O2)[C@@H]1O
InChIInChI=1S/C16H27NO8/c1-16(2,3)25-15(22)17-5-7(18)4-8(17)11(19)10-12(20)9-6-23-14(24-9)13(10)21/h7-14,18-21H,4-6H2,1-3H3/t7-,8+,9+,10+,11+,12+,13-,14-/m1/s1
InChIKeyBDOMSBHOMYMDBZ-PFKAGXPPSA-N
MW361.39 g/mol
LogP-1.19
Rot. Bonds2

About tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 23601239) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID23601239
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Nametert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1[C@H](O)[C@H]1[C@@H](O)[C@@H]2CO[C@H](O2)[C@@H]1O
InChIInChI=1S/C16H27NO8/c1-16(2,3)25-15(22)17-5-7(18)4-8(17)11(19)10-12(20)9-6-23-14(24-9)13(10)21/h7-14,18-21H,4-6H2,1-3H3/t7-,8+,9+,10+,11+,12+,13-,14-/m1/s1
InChIKeyBDOMSBHOMYMDBZ-PFKAGXPPSA-N
XLogP-1.19
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-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-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate (CID 23601239) is tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1[C@H](O)[C@H]1[C@@H](O)[C@@H]2CO[C@H](O2)[C@@H]1O.
What is the InChIKey of tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is BDOMSBHOMYMDBZ-PFKAGXPPSA-N. The full InChI is InChI=1S/C16H27NO8/c1-16(2,3)25-15(22)17-5-7(18)4-8(17)11(19)10-12(20)9-6-23-14(24-9)13(10)21/h7-14,18-21H,4-6H2,1-3H3/t7-,8+,9+,10+,11+,12+,13-,14-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 361.39 g/mol, XLogP of -1.19, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(R)-[(1S,2R,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 23601239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).