(1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane

C14H19Cl2N3 — CID 172832388

IUPAC(1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
SMILESCC(C)(C)[C@]12CN[C@@H]1CN(c1cnc(Cl)c(Cl)c1)C2
InChIInChI=1S/C14H19Cl2N3/c1-13(2,3)14-7-18-11(14)6-19(8-14)9-4-10(15)12(16)17-5-9/h4-5,11,18H,6-8H2,1-3H3/t11-,14+/m1/s1
InChIKeyVRLGNTYRUVFLJF-RISCZKNCSA-N
MW300.23 g/mol
LogP3.21
Rot. Bonds1

About (1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane

(1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 172832388) has the molecular formula C14H19Cl2N3 and a molecular weight of 300.23 g/mol. Its IUPAC name is (1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
PubChem CID172832388
Molecular FormulaC14H19Cl2N3
Molecular Weight300.23 g/mol
Exact Mass299.10
IUPAC Name(1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
SMILESCC(C)(C)[C@]12CN[C@@H]1CN(c1cnc(Cl)c(Cl)c1)C2
InChIInChI=1S/C14H19Cl2N3/c1-13(2,3)14-7-18-11(14)6-19(8-14)9-4-10(15)12(16)17-5-9/h4-5,11,18H,6-8H2,1-3H3/t11-,14+/m1/s1
InChIKeyVRLGNTYRUVFLJF-RISCZKNCSA-N
XLogP3.21
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.21
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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Related Compounds

5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 22646960
(3aS,6aR)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 87137939
(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride
CID 87785000
3-(5,6-dichloro-3-pyridinyl)-7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 44600148
6-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 22646910
(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137117
(3S)-1-(5,6-dichloro-3-pyridinyl)pyrrolidin-3-amine
CID 130693092
(1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate
CID 86603162
(1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
CID 87137565
(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 87137238
tert-butyl (3aS,6aR)-2-(6-chloro-5-methyl-3-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 87137572
(3aR,7aS)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137682

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of (1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane (CID 172832388) is (1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for (1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for (1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane is CC(C)(C)[C@]12CN[C@@H]1CN(c1cnc(Cl)c(Cl)c1)C2.
What is the InChIKey of (1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is VRLGNTYRUVFLJF-RISCZKNCSA-N. The full InChI is InChI=1S/C14H19Cl2N3/c1-13(2,3)14-7-18-11(14)6-19(8-14)9-4-10(15)12(16)17-5-9/h4-5,11,18H,6-8H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of (1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane?
(1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 300.23 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-tert-butyl-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 172832388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).