(2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one

C16H23N3O4 — CID 89070017

IUPAC(2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one
SMILESCOc1cc(N2CC3CN(C(=O)[C@H](C)O)CC(C2)O3)ccc1N
InChIInChI=1S/C16H23N3O4/c1-10(20)16(21)19-8-12-6-18(7-13(9-19)23-12)11-3-4-14(17)15(5-11)22-2/h3-5,10,12-13,20H,6-9,17H2,1-2H3/t10-,12?,13?/m0/s1
InChIKeyPXFJKHQXMQQUDE-PKSQDBQZSA-N
MW321.38 g/mol
LogP0.07
Rot. Bonds3

About (2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one

(2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one (PubChem CID 89070017) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one
PubChem CID89070017
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one
SMILESCOc1cc(N2CC3CN(C(=O)[C@H](C)O)CC(C2)O3)ccc1N
InChIInChI=1S/C16H23N3O4/c1-10(20)16(21)19-8-12-6-18(7-13(9-19)23-12)11-3-4-14(17)15(5-11)22-2/h3-5,10,12-13,20H,6-9,17H2,1-2H3/t10-,12?,13?/m0/s1
InChIKeyPXFJKHQXMQQUDE-PKSQDBQZSA-N
XLogP0.07
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one (CID 89070017) is (2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one is COc1cc(N2CC3CN(C(=O)[C@H](C)O)CC(C2)O3)ccc1N.
What is the InChIKey of (2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one?
The InChIKey is PXFJKHQXMQQUDE-PKSQDBQZSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10(20)16(21)19-8-12-6-18(7-13(9-19)23-12)11-3-4-14(17)15(5-11)22-2/h3-5,10,12-13,20H,6-9,17H2,1-2H3/t10-,12?,13?/m0/s1.
What are the key properties of (2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one?
(2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one has a molecular weight of 321.38 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[7-(4-amino-3-methoxyphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 89070017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).