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

C23H28N4O6 — CID 90794764

IUPACtert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C[C@H]2Oc2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H28N4O6/c1-23(2,3)33-22(29)26-18-11-14(20(26)21(28)25-10-4-5-16(25)13-24)12-19(18)32-17-8-6-15(7-9-17)27(30)31/h6-9,14,16,18-20H,4-5,10-12H2,1-3H3/t14-,16-,18+,19+,20-/m0/s1
InChIKeyBTFWTIUKGCTRPL-UBVLKLFISA-N
MW456.50 g/mol
LogP3.25
Rot. Bonds4

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

tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90794764) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90794764
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Nametert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C[C@H]2Oc2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H28N4O6/c1-23(2,3)33-22(29)26-18-11-14(20(26)21(28)25-10-4-5-16(25)13-24)12-19(18)32-17-8-6-15(7-9-17)27(30)31/h6-9,14,16,18-20H,4-5,10-12H2,1-3H3/t14-,16-,18+,19+,20-/m0/s1
InChIKeyBTFWTIUKGCTRPL-UBVLKLFISA-N
XLogP3.25
TPSA126.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-(4-nitrophenoxy)-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-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90794764) is tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-(4-nitrophenoxy)-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-(4-nitrophenoxy)-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-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C[C@H]2Oc2ccc([N+](=O)[O-])cc2)[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-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BTFWTIUKGCTRPL-UBVLKLFISA-N. The full InChI is InChI=1S/C23H28N4O6/c1-23(2,3)33-22(29)26-18-11-14(20(26)21(28)25-10-4-5-16(25)13-24)12-19(18)32-17-8-6-15(7-9-17)27(30)31/h6-9,14,16,18-20H,4-5,10-12H2,1-3H3/t14-,16-,18+,19+,20-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90794764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).