(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid

C12H13Cl2N3O2 — CID 87542502

IUPAC(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(O)N1CC[C@H]2CN(c3cnc(Cl)c(Cl)c3)[C@H]2C1
InChIInChI=1S/C12H13Cl2N3O2/c13-9-3-8(4-15-11(9)14)17-5-7-1-2-16(12(18)19)6-10(7)17/h3-4,7,10H,1-2,5-6H2,(H,18,19)/t7-,10-/m0/s1
InChIKeyMOUCLEDXVRCELD-XVKPBYJWSA-N
MW302.16 g/mol
LogP2.58
Rot. Bonds1

About (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid

(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 87542502) has the molecular formula C12H13Cl2N3O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID87542502
Molecular FormulaC12H13Cl2N3O2
Molecular Weight302.16 g/mol
Exact Mass301.04
IUPAC Name(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
SMILESO=C(O)N1CC[C@H]2CN(c3cnc(Cl)c(Cl)c3)[C@H]2C1
InChIInChI=1S/C12H13Cl2N3O2/c13-9-3-8(4-15-11(9)14)17-5-7-1-2-16(12(18)19)6-10(7)17/h3-4,7,10H,1-2,5-6H2,(H,18,19)/t7-,10-/m0/s1
InChIKeyMOUCLEDXVRCELD-XVKPBYJWSA-N
XLogP2.58
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.58
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 (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid (CID 87542502) is (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid is O=C(O)N1CC[C@H]2CN(c3cnc(Cl)c(Cl)c3)[C@H]2C1.
What is the InChIKey of (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is MOUCLEDXVRCELD-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2/c13-9-3-8(4-15-11(9)14)17-5-7-1-2-16(12(18)19)6-10(7)17/h3-4,7,10H,1-2,5-6H2,(H,18,19)/t7-,10-/m0/s1.
What are the key properties of (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 302.16 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 87542502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).