2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone

C16H22N2O4 — CID 155996790

IUPAC2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
SMILESCOc1cccc([C@H]2CO[C@]3(C2)CN(C(=O)CN)C[C@H]3O)c1
InChIInChI=1S/C16H22N2O4/c1-21-13-4-2-3-11(5-13)12-6-16(22-9-12)10-18(8-14(16)19)15(20)7-17/h2-5,12,14,19H,6-10,17H2,1H3/t12-,14-,16-/m1/s1
InChIKeyJUWQTJFILRKRNB-XNRPHZJLSA-N
MW306.36 g/mol
LogP0.10
Rot. Bonds3

About 2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone

2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone (PubChem CID 155996790) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
PubChem CID155996790
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
SMILESCOc1cccc([C@H]2CO[C@]3(C2)CN(C(=O)CN)C[C@H]3O)c1
InChIInChI=1S/C16H22N2O4/c1-21-13-4-2-3-11(5-13)12-6-16(22-9-12)10-18(8-14(16)19)15(20)7-17/h2-5,12,14,19H,6-10,17H2,1H3/t12-,14-,16-/m1/s1
InChIKeyJUWQTJFILRKRNB-XNRPHZJLSA-N
XLogP0.10
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The IUPAC name of 2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone (CID 155996790) is 2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The canonical SMILES for 2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone is COc1cccc([C@H]2CO[C@]3(C2)CN(C(=O)CN)C[C@H]3O)c1.
What is the InChIKey of 2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The InChIKey is JUWQTJFILRKRNB-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-21-13-4-2-3-11(5-13)12-6-16(22-9-12)10-18(8-14(16)19)15(20)7-17/h2-5,12,14,19H,6-10,17H2,1H3/t12-,14-,16-/m1/s1.
What are the key properties of 2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone has a molecular weight of 306.36 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S,5R,9R)-9-hydroxy-3-(3-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone is sourced from PubChem (CID 155996790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).