[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate

C15H17ClN2O2 — CID 6928569

IUPAC[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate
SMILESCN1[C@H]2CC[C@H]1CC(=NOC(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C15H17ClN2O2/c1-18-13-6-7-14(18)9-12(8-13)17-20-15(19)10-2-4-11(16)5-3-10/h2-5,13-14H,6-9H2,1H3/t13-,14-/m0/s1
InChIKeyYWCITOKQUIKVEH-KBPBESRZSA-N
MW292.77 g/mol
LogP3.11
Rot. Bonds2

About [[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate

[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate (PubChem CID 6928569) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is [[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate.

Molecular Properties

Compound Name[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate
PubChem CID6928569
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate
SMILESCN1[C@H]2CC[C@H]1CC(=NOC(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C15H17ClN2O2/c1-18-13-6-7-14(18)9-12(8-13)17-20-15(19)10-2-4-11(16)5-3-10/h2-5,13-14H,6-9H2,1H3/t13-,14-/m0/s1
InChIKeyYWCITOKQUIKVEH-KBPBESRZSA-N
XLogP3.11
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate?
The IUPAC name of [[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate (CID 6928569) is [[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate.
What is the SMILES notation for [[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate?
The canonical SMILES for [[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate is CN1[C@H]2CC[C@H]1CC(=NOC(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of [[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate?
The InChIKey is YWCITOKQUIKVEH-KBPBESRZSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-18-13-6-7-14(18)9-12(8-13)17-20-15(19)10-2-4-11(16)5-3-10/h2-5,13-14H,6-9H2,1H3/t13-,14-/m0/s1.
What are the key properties of [[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate?
[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate has a molecular weight of 292.77 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 6928569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).