(4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C11H12ClN3O2 — CID 57065167

IUPAC(4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CC1CN2c1ccc(Cl)nc1
InChIInChI=1S/C11H12ClN3O2/c12-10-2-1-7(4-13-10)14-5-9-3-8(14)6-15(9)11(16)17/h1-2,4,8-9H,3,5-6H2,(H,16,17)/t8-,9?/m0/s1
InChIKeyYCFXALNGXRMPTF-IENPIDJESA-N
MW253.69 g/mol
LogP1.68
Rot. Bonds1

About (4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 57065167) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is (4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID57065167
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name(4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CC1CN2c1ccc(Cl)nc1
InChIInChI=1S/C11H12ClN3O2/c12-10-2-1-7(4-13-10)14-5-9-3-8(14)6-15(9)11(16)17/h1-2,4,8-9H,3,5-6H2,(H,16,17)/t8-,9?/m0/s1
InChIKeyYCFXALNGXRMPTF-IENPIDJESA-N
XLogP1.68
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 57065167) is (4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)N1C[C@@H]2CC1CN2c1ccc(Cl)nc1.
What is the InChIKey of (4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YCFXALNGXRMPTF-IENPIDJESA-N. The full InChI is InChI=1S/C11H12ClN3O2/c12-10-2-1-7(4-13-10)14-5-9-3-8(14)6-15(9)11(16)17/h1-2,4,8-9H,3,5-6H2,(H,16,17)/t8-,9?/m0/s1.
What are the key properties of (4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 253.69 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 57065167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).