ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H23ClN2O2 — CID 10690569

IUPACethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(Cl)nc2)[C@H]2CC[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C21H23ClN2O2/c1-2-26-21(25)20-17-10-9-16(19(20)15-8-11-18(22)23-12-15)24(17)13-14-6-4-3-5-7-14/h3-8,11-12,16-17,19-20H,2,9-10,13H2,1H3/t16-,17+,19-,20+/m1/s1
InChIKeyDNFSZTJVYGVXMT-BWPNAZKDSA-N
MW370.88 g/mol
LogP4.04
Rot. Bonds5

About ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10690569) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10690569
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Nameethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(Cl)nc2)[C@H]2CC[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C21H23ClN2O2/c1-2-26-21(25)20-17-10-9-16(19(20)15-8-11-18(22)23-12-15)24(17)13-14-6-4-3-5-7-14/h3-8,11-12,16-17,19-20H,2,9-10,13H2,1H3/t16-,17+,19-,20+/m1/s1
InChIKeyDNFSZTJVYGVXMT-BWPNAZKDSA-N
XLogP4.04
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 10690569) is ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccc(Cl)nc2)[C@H]2CC[C@@H]1N2Cc1ccccc1.
What is the InChIKey of ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DNFSZTJVYGVXMT-BWPNAZKDSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-2-26-21(25)20-17-10-9-16(19(20)15-8-11-18(22)23-12-15)24(17)13-14-6-4-3-5-7-14/h3-8,11-12,16-17,19-20H,2,9-10,13H2,1H3/t16-,17+,19-,20+/m1/s1.
What are the key properties of ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 370.88 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R)-7-benzyl-3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10690569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).