tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

C18H27N3O5 — CID 86598887

IUPACtert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)N2CCC[C@H]2C#N)[C@@H]2CC[C@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(25)21-12-7-6-11(14(22)15(12)23)13(21)16(24)20-8-4-5-10(20)9-19/h10-15,22-23H,4-8H2,1-3H3/t10-,11-,12-,13-,14-,15+/m0/s1
InChIKeyWRBDZIUMICOISG-WCBJTDJXSA-N
MW365.43 g/mol
LogP0.62
Rot. Bonds1

About tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 86598887) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID86598887
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nametert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)N2CCC[C@H]2C#N)[C@@H]2CC[C@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(25)21-12-7-6-11(14(22)15(12)23)13(21)16(24)20-8-4-5-10(20)9-19/h10-15,22-23H,4-8H2,1-3H3/t10-,11-,12-,13-,14-,15+/m0/s1
InChIKeyWRBDZIUMICOISG-WCBJTDJXSA-N
XLogP0.62
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86598906
tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86598922
tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90794764
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 155275928
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130252816
tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 67507534
1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
CID 91003836
tert-butyl 2-carbonocyanidoylpyrrolidine-1-carboxylate
CID 130156507
1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 69331810

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 86598887) is tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)N2CCC[C@H]2C#N)[C@@H]2CC[C@H]1[C@@H](O)[C@H]2O.
What is the InChIKey of tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is WRBDZIUMICOISG-WCBJTDJXSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-18(2,3)26-17(25)21-12-7-6-11(14(22)15(12)23)13(21)16(24)20-8-4-5-10(20)9-19/h10-15,22-23H,4-8H2,1-3H3/t10-,11-,12-,13-,14-,15+/m0/s1.
What are the key properties of tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 86598887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).