2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid

C14H19N3O4 — CID 69134611

IUPAC2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@H]1N[C@@H]2C[C@H]1C[C@H]2OCC(=O)O
InChIInChI=1S/C14H19N3O4/c15-6-9-2-1-3-17(9)14(20)13-8-4-10(16-13)11(5-8)21-7-12(18)19/h8-11,13,16H,1-5,7H2,(H,18,19)/t8-,9-,10+,11+,13-/m0/s1
InChIKeyCOSFSXABMQQZHZ-ONYIWYLUSA-N
MW293.32 g/mol
LogP-0.28
Rot. Bonds4

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

2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid (PubChem CID 69134611) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid
PubChem CID69134611
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@H]1N[C@@H]2C[C@H]1C[C@H]2OCC(=O)O
InChIInChI=1S/C14H19N3O4/c15-6-9-2-1-3-17(9)14(20)13-8-4-10(16-13)11(5-8)21-7-12(18)19/h8-11,13,16H,1-5,7H2,(H,18,19)/t8-,9-,10+,11+,13-/m0/s1
InChIKeyCOSFSXABMQQZHZ-ONYIWYLUSA-N
XLogP-0.28
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid (CID 69134611) is 2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid is N#C[C@@H]1CCCN1C(=O)[C@H]1N[C@@H]2C[C@H]1C[C@H]2OCC(=O)O.
What is the InChIKey of 2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid?
The InChIKey is COSFSXABMQQZHZ-ONYIWYLUSA-N. The full InChI is InChI=1S/C14H19N3O4/c15-6-9-2-1-3-17(9)14(20)13-8-4-10(16-13)11(5-8)21-7-12(18)19/h8-11,13,16H,1-5,7H2,(H,18,19)/t8-,9-,10+,11+,13-/m0/s1.
What are the key properties of 2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid?
2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid has a molecular weight of 293.32 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid is sourced from PubChem (CID 69134611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).