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

C16H27NO8 — CID 10808545

IUPACtert-butyl (2S,4R)-2-[(R)-[(1R,2S,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]2OC[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-DCJOQCBMSA-N
MW361.39 g/mol
LogP-1.19
Rot. Bonds2

About tert-butyl (2S,4R)-2-[(R)-[(1R,2S,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)-[(1R,2S,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 10808545) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(R)-[(1R,2S,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)-[(1R,2S,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID10808545
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Nametert-butyl (2S,4R)-2-[(R)-[(1R,2S,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]2OC[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-DCJOQCBMSA-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)-[(1R,2S,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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Related Compounds

tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
CID 118520791
tert-butyl (4R)-4-[(2S,4R,5R,6S)-5-acetyloxy-4-[(1S)-1,2-diacetyloxyethyl]-4-hydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 21575914
tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134880949
tert-butyl (4S)-4-[2-[(2R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969827
tert-butyl (4S)-4-(cyclohexylmethyl)-5-[(2R,4S)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57111019
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2S,4S)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70077332
tert-butyl 4-(cyclohexylmethyl)-5-[(2R,4R,5R)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70077333
tert-butyl 4-(cyclohexylmethyl)-5-[(2S,4S)-5-hydroxy-4-methyloxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70077334
tert-butyl N-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
CID 123325108
tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
CID 123448599
3-[(1S,2R,3R,4R)-1-(aminomethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-1,3-oxazolidin-2-one
CID 167524364
3-[(2R,3R)-1-(aminomethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]-1,3-oxazolidin-2-one
CID 174154641

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(R)-[(1R,2S,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)-[(1R,2S,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate (CID 10808545) is tert-butyl (2S,4R)-2-[(R)-[(1R,2S,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)-[(1R,2S,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)-[(1R,2S,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]2OC[C@@H](O2)[C@H]1O.
What is the InChIKey of tert-butyl (2S,4R)-2-[(R)-[(1R,2S,3S,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]-hydroxymethyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is BDOMSBHOMYMDBZ-DCJOQCBMSA-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)-[(1R,2S,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)-[(1R,2S,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)-[(1R,2S,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 10808545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).