(1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C16H22N2O3 — CID 50953360

IUPAC(1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2Cc1cccc(OCCO)c1
InChIInChI=1S/C16H22N2O3/c19-6-7-21-15-3-1-2-12(8-15)11-18-13-4-5-14(18)10-17-16(20)9-13/h1-3,8,13-14,19H,4-7,9-11H2,(H,17,20)/t13-,14+/m1/s1
InChIKeyNFRONLZJPQRCLV-KGLIPLIRSA-N
MW290.36 g/mol
LogP0.91
Rot. Bonds5

About (1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 50953360) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID50953360
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1C[C@H]2CC[C@@H](CN1)N2Cc1cccc(OCCO)c1
InChIInChI=1S/C16H22N2O3/c19-6-7-21-15-3-1-2-12(8-15)11-18-13-4-5-14(18)10-17-16(20)9-13/h1-3,8,13-14,19H,4-7,9-11H2,(H,17,20)/t13-,14+/m1/s1
InChIKeyNFRONLZJPQRCLV-KGLIPLIRSA-N
XLogP0.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 50953360) is (1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1C[C@H]2CC[C@@H](CN1)N2Cc1cccc(OCCO)c1.
What is the InChIKey of (1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is NFRONLZJPQRCLV-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-6-7-21-15-3-1-2-12(8-15)11-18-13-4-5-14(18)10-17-16(20)9-13/h1-3,8,13-14,19H,4-7,9-11H2,(H,17,20)/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 290.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 50953360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).