tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate

C14H24N2O6 — CID 101229583

IUPACtert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate
SMILESC[C@@H]1NO[C@H](N2C(=O)CC[C@H]2C(=O)OC(C)(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H24N2O6/c1-7-10(18)11(19)12(22-15-7)16-8(5-6-9(16)17)13(20)21-14(2,3)4/h7-8,10-12,15,18-19H,5-6H2,1-4H3/t7-,8-,10-,11-,12-/m0/s1
InChIKeyVWNCMXPEQLALOV-ARACIDTASA-N
MW316.35 g/mol
LogP-0.71
Rot. Bonds2

About tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 101229583) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate
PubChem CID101229583
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Nametert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate
SMILESC[C@@H]1NO[C@H](N2C(=O)CC[C@H]2C(=O)OC(C)(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H24N2O6/c1-7-10(18)11(19)12(22-15-7)16-8(5-6-9(16)17)13(20)21-14(2,3)4/h7-8,10-12,15,18-19H,5-6H2,1-4H3/t7-,8-,10-,11-,12-/m0/s1
InChIKeyVWNCMXPEQLALOV-ARACIDTASA-N
XLogP-0.71
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730
tert-butyl (6S)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidin-1-yl]-3,6-dihydrooxazine-2-carboxylate
CID 101229573
tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate
CID 101229570
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate
CID 46894506
ditert-butyl (1S,3R,4R,6S,7S,9R,10R,12S)-4,5,6,10,11,12-hexahydroxy-2,8-dioxa-13,14-diazatricyclo[7.3.1.13,7]tetradecane-13,14-dicarboxylate
CID 101352218
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373
tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 59739754
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl (5R)-2-hydroxy-5-methylpyrrolidine-1-carboxylate
CID 90048538

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate (CID 101229583) is tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate is C[C@@H]1NO[C@H](N2C(=O)CC[C@H]2C(=O)OC(C)(C)C)[C@@H](O)[C@H]1O.
What is the InChIKey of tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is VWNCMXPEQLALOV-ARACIDTASA-N. The full InChI is InChI=1S/C14H24N2O6/c1-7-10(18)11(19)12(22-15-7)16-8(5-6-9(16)17)13(20)21-14(2,3)4/h7-8,10-12,15,18-19H,5-6H2,1-4H3/t7-,8-,10-,11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 316.35 g/mol, XLogP of -0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(3S,4S,5S,6S)-4,5-dihydroxy-3-methyloxazinan-6-yl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 101229583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).