1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione

C15H19NO3 — CID 107861522

IUPAC1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C15H19NO3/c17-11-13(10-12-6-2-1-3-7-12)16-14(18)8-4-5-9-15(16)19/h1-3,6-7,13,17H,4-5,8-11H2/t13-/m1/s1
InChIKeyMGQDNKUPRIPZGA-CYBMUJFWSA-N
MW261.32 g/mol
LogP1.52
Rot. Bonds4

About 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione

1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione (PubChem CID 107861522) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione
PubChem CID107861522
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C15H19NO3/c17-11-13(10-12-6-2-1-3-7-12)16-14(18)8-4-5-9-15(16)19/h1-3,6-7,13,17H,4-5,8-11H2/t13-/m1/s1
InChIKeyMGQDNKUPRIPZGA-CYBMUJFWSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-hydroxy-3-phenylpropan-2-yl)thiomorpholine-3,5-dione
CID 104570912
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidin-2-one
CID 107861552
3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imidazolidine-2,4-dione
CID 107861540
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 114010352
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3,4-dimethylpyrrole-2,5-dione
CID 107861517
5-(2,5-dioxopyrrolidin-1-yl)-6-phenylhex-2-ynoic acid
CID 145184600
1-(1-hydroxy-3-phenylpropan-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168707836
(2S)-2-(2,6-dioxopiperidin-1-yl)-3-phenylpropanal
CID 173472784
1-[(1R)-2-hydroxy-1-phenylethyl]piperidine-2,6-dione
CID 107863789
4-(bromomethyl)-1-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidin-2-one
CID 168503437
4-(2,5-dioxopyrrolidin-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 138112022

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione?
The IUPAC name of 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione (CID 107861522) is 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione.
What is the SMILES notation for 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione?
The canonical SMILES for 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione is O=C1CCCCC(=O)N1[C@@H](CO)Cc1ccccc1.
What is the InChIKey of 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione?
The InChIKey is MGQDNKUPRIPZGA-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19NO3/c17-11-13(10-12-6-2-1-3-7-12)16-14(18)8-4-5-9-15(16)19/h1-3,6-7,13,17H,4-5,8-11H2/t13-/m1/s1.
What are the key properties of 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione?
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione has a molecular weight of 261.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione is sourced from PubChem (CID 107861522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).