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

C16H21Cl2N3O2 — CID 87137565

IUPAC(1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(C)(C)[C@@]12CN(C(=O)O)CC[C@H]1CN2c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2N3O2/c1-15(2,3)16-9-20(14(22)23)5-4-10(16)8-21(16)11-6-12(17)13(18)19-7-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,22,23)/t10-,16+/m0/s1
InChIKeyQJHFRBXQMRXYGA-MGPLVRAMSA-N
MW358.27 g/mol
LogP3.99
Rot. Bonds1

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

(1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 87137565) has the molecular formula C16H21Cl2N3O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is (1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID87137565
Molecular FormulaC16H21Cl2N3O2
Molecular Weight358.27 g/mol
Exact Mass357.10
IUPAC Name(1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(C)(C)[C@@]12CN(C(=O)O)CC[C@H]1CN2c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2N3O2/c1-15(2,3)16-9-20(14(22)23)5-4-10(16)8-21(16)11-6-12(17)13(18)19-7-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,22,23)/t10-,16+/m0/s1
InChIKeyQJHFRBXQMRXYGA-MGPLVRAMSA-N
XLogP3.99
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 53.99
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)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid (CID 87137565) is (1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid is CC(C)(C)[C@@]12CN(C(=O)O)CC[C@H]1CN2c1cnc(Cl)c(Cl)c1.
What is the InChIKey of (1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is QJHFRBXQMRXYGA-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H21Cl2N3O2/c1-15(2,3)16-9-20(14(22)23)5-4-10(16)8-21(16)11-6-12(17)13(18)19-7-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,22,23)/t10-,16+/m0/s1.
What are the key properties of (1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid?
(1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 358.27 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1-tert-butyl-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 87137565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).