(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde

C15H18ClNO — CID 10015643

IUPAC(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C=O)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C15H18ClNO/c1-17-12-6-7-15(17)14(9-18)13(8-12)10-2-4-11(16)5-3-10/h2-5,9,12-15H,6-8H2,1H3/t12-,13+,14-,15+/m0/s1
InChIKeyHOVSGEDRYGNHHA-LJISPDSOSA-N
MW263.77 g/mol
LogP3.11
Rot. Bonds2

About (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde

(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde (PubChem CID 10015643) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde
PubChem CID10015643
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C=O)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C15H18ClNO/c1-17-12-6-7-15(17)14(9-18)13(8-12)10-2-4-11(16)5-3-10/h2-5,9,12-15H,6-8H2,1H3/t12-,13+,14-,15+/m0/s1
InChIKeyHOVSGEDRYGNHHA-LJISPDSOSA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde?
The IUPAC name of (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde (CID 10015643) is (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde.
What is the SMILES notation for (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde?
The canonical SMILES for (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde is CN1[C@H]2CC[C@@H]1[C@@H](C=O)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde?
The InChIKey is HOVSGEDRYGNHHA-LJISPDSOSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-17-12-6-7-15(17)14(9-18)13(8-12)10-2-4-11(16)5-3-10/h2-5,9,12-15H,6-8H2,1H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde?
(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde has a molecular weight of 263.77 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde is sourced from PubChem (CID 10015643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).