(1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C12H14N4O3 — CID 154371128

IUPAC(1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESNc1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)O)cn1
InChIInChI=1S/C12H14N4O3/c13-10-2-1-7(4-14-10)11(17)15-5-9-3-8(15)6-16(9)12(18)19/h1-2,4,8-9H,3,5-6H2,(H2,13,14)(H,18,19)/t8-,9-/m0/s1
InChIKeyXDJIBMSFAIIOGO-IUCAKERBSA-N
MW262.27 g/mol
LogP0.24
Rot. Bonds1

About (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 154371128) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID154371128
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name(1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESNc1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)O)cn1
InChIInChI=1S/C12H14N4O3/c13-10-2-1-7(4-14-10)11(17)15-5-9-3-8(15)6-16(9)12(18)19/h1-2,4,8-9H,3,5-6H2,(H2,13,14)(H,18,19)/t8-,9-/m0/s1
InChIKeyXDJIBMSFAIIOGO-IUCAKERBSA-N
XLogP0.24
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 154371128) is (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is Nc1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)O)cn1.
What is the InChIKey of (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XDJIBMSFAIIOGO-IUCAKERBSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-10-2-1-7(4-14-10)11(17)15-5-9-3-8(15)6-16(9)12(18)19/h1-2,4,8-9H,3,5-6H2,(H2,13,14)(H,18,19)/t8-,9-/m0/s1.
What are the key properties of (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 154371128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).