tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

C22H28N4O4 — CID 86598922

IUPACtert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C[C@H]2Oc2ccccn2)[C@H]1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-16-11-14(12-17(16)29-18-8-4-5-9-24-18)19(26)20(27)25-10-6-7-15(25)13-23/h4-5,8-9,14-17,19H,6-7,10-12H2,1-3H3/t14-,15-,16+,17+,19-/m0/s1
InChIKeySUXRDHWADLWYFL-NRUGXNMXSA-N
MW412.49 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 86598922) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID86598922
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nametert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C[C@H]2Oc2ccccn2)[C@H]1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-16-11-14(12-17(16)29-18-8-4-5-9-24-18)19(26)20(27)25-10-6-7-15(25)13-23/h4-5,8-9,14-17,19H,6-7,10-12H2,1-3H3/t14-,15-,16+,17+,19-/m0/s1
InChIKeySUXRDHWADLWYFL-NRUGXNMXSA-N
XLogP2.74
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 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) is tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C[C@H]2Oc2ccccn2)[C@H]1C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SUXRDHWADLWYFL-NRUGXNMXSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-16-11-14(12-17(16)29-18-8-4-5-9-24-18)19(26)20(27)25-10-6-7-15(25)13-23/h4-5,8-9,14-17,19H,6-7,10-12H2,1-3H3/t14-,15-,16+,17+,19-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 86598922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).