N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide

C14H20N4O2 — CID 11162759

IUPACN-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2C[C@H]1N[C@@H]2C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C14H20N4O2/c1-8(19)16-11-5-9-6-12(11)17-13(9)14(20)18-4-2-3-10(18)7-15/h9-13,17H,2-6H2,1H3,(H,16,19)/t9-,10+,11-,12-,13+/m1/s1
InChIKeyOFCPBRITEUJOMK-MLGHIDQZSA-N
MW276.34 g/mol
LogP-0.24
Rot. Bonds2

About N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide

N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide (PubChem CID 11162759) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide
PubChem CID11162759
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC NameN-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2C[C@H]1N[C@@H]2C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C14H20N4O2/c1-8(19)16-11-5-9-6-12(11)17-13(9)14(20)18-4-2-3-10(18)7-15/h9-13,17H,2-6H2,1H3,(H,16,19)/t9-,10+,11-,12-,13+/m1/s1
InChIKeyOFCPBRITEUJOMK-MLGHIDQZSA-N
XLogP-0.24
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide?
The IUPAC name of N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide (CID 11162759) is N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide.
What is the SMILES notation for N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide?
The canonical SMILES for N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2C[C@H]1N[C@@H]2C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide?
The InChIKey is OFCPBRITEUJOMK-MLGHIDQZSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-8(19)16-11-5-9-6-12(11)17-13(9)14(20)18-4-2-3-10(18)7-15/h9-13,17H,2-6H2,1H3,(H,16,19)/t9-,10+,11-,12-,13+/m1/s1.
What are the key properties of N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide?
N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide has a molecular weight of 276.34 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide is sourced from PubChem (CID 11162759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).