[4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

C17H24N2O3 — CID 110159649

IUPAC[4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESNCCc1ccc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)cc1
InChIInChI=1S/C17H24N2O3/c18-9-6-13-2-4-14(5-3-13)16(21)19-10-7-15(20)17(12-19)8-1-11-22-17/h2-5,15,20H,1,6-12,18H2/t15-,17-/m0/s1
InChIKeyPSSKWDCLDYWUFD-RDJZCZTQSA-N
MW304.39 g/mol
LogP0.94
Rot. Bonds3

About [4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone

[4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (PubChem CID 110159649) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
PubChem CID110159649
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name[4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
SMILESNCCc1ccc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)cc1
InChIInChI=1S/C17H24N2O3/c18-9-6-13-2-4-14(5-3-13)16(21)19-10-7-15(20)17(12-19)8-1-11-22-17/h2-5,15,20H,1,6-12,18H2/t15-,17-/m0/s1
InChIKeyPSSKWDCLDYWUFD-RDJZCZTQSA-N
XLogP0.94
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone with MolForge

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Related Compounds

[(5S,9S)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110159848
(4-ethylphenyl)-[(5S,6S)-6-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 110159527
[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-(2-methoxyphenyl)methanone
CID 110156370
[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,3-thiazol-4-yl)methanone
CID 110156088
[4-(2-aminoethyl)phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone
CID 153381353
2-(3-chlorophenyl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 110156721
(3R)-1-[4-(2-aminoethyl)benzoyl]piperidine-3-carboxylic acid
CID 81120282
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 110156467
[3-(2-aminoethoxy)phenyl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110156835
2-(3-fluorophenoxy)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 110156703
3-(4-chlorophenyl)-1-[(5S,6S)-6-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl]propan-1-one
CID 110156871
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyphenyl)methanone
CID 124965720

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The IUPAC name of [4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone (CID 110159649) is [4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone.
What is the SMILES notation for [4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The canonical SMILES for [4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is NCCc1ccc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)cc1.
What is the InChIKey of [4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
The InChIKey is PSSKWDCLDYWUFD-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H24N2O3/c18-9-6-13-2-4-14(5-3-13)16(21)19-10-7-15(20)17(12-19)8-1-11-22-17/h2-5,15,20H,1,6-12,18H2/t15-,17-/m0/s1.
What are the key properties of [4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone?
[4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone has a molecular weight of 304.39 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl]-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone is sourced from PubChem (CID 110159649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).