(1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione

C16H19NO3 — CID 102367121

IUPAC(1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione
SMILESCOc1ccc(CN2[C@@H]3CCCC(=O)[C@H]2C(=O)C3)cc1
InChIInChI=1S/C16H19NO3/c1-20-13-7-5-11(6-8-13)10-17-12-3-2-4-14(18)16(17)15(19)9-12/h5-8,12,16H,2-4,9-10H2,1H3/t12-,16+/m1/s1
InChIKeySQKBHNQSXRQHKN-WBMJQRKESA-N
MW273.33 g/mol
LogP1.96
Rot. Bonds3

About (1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione

(1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione (PubChem CID 102367121) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione.

Molecular Properties

Compound Name(1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione
PubChem CID102367121
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione
SMILESCOc1ccc(CN2[C@@H]3CCCC(=O)[C@H]2C(=O)C3)cc1
InChIInChI=1S/C16H19NO3/c1-20-13-7-5-11(6-8-13)10-17-12-3-2-4-14(18)16(17)15(19)9-12/h5-8,12,16H,2-4,9-10H2,1H3/t12-,16+/m1/s1
InChIKeySQKBHNQSXRQHKN-WBMJQRKESA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione?
The IUPAC name of (1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione (CID 102367121) is (1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione.
What is the SMILES notation for (1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione?
The canonical SMILES for (1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione is COc1ccc(CN2[C@@H]3CCCC(=O)[C@H]2C(=O)C3)cc1.
What is the InChIKey of (1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione?
The InChIKey is SQKBHNQSXRQHKN-WBMJQRKESA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-13-7-5-11(6-8-13)10-17-12-3-2-4-14(18)16(17)15(19)9-12/h5-8,12,16H,2-4,9-10H2,1H3/t12-,16+/m1/s1.
What are the key properties of (1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione?
(1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione has a molecular weight of 273.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-[(4-methoxyphenyl)methyl]-9-azabicyclo[4.2.1]nonane-2,8-dione is sourced from PubChem (CID 102367121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).