2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid

C16H24NO4P — CID 18630411

IUPAC2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1CCCCOP1(=O)c1ccccc1
InChIInChI=1S/C16H24NO4P/c1-2-3-11-15(16(18)19)17-12-7-8-13-21-22(17,20)14-9-5-4-6-10-14/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3,(H,18,19)
InChIKeyHSWHBQYMXOQKDX-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.26
Rot. Bonds6

About 2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid

2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid (PubChem CID 18630411) has the molecular formula C16H24NO4P and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid.

Molecular Properties

Compound Name2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid
PubChem CID18630411
Molecular FormulaC16H24NO4P
Molecular Weight325.34 g/mol
Exact Mass325.14
IUPAC Name2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1CCCCOP1(=O)c1ccccc1
InChIInChI=1S/C16H24NO4P/c1-2-3-11-15(16(18)19)17-12-7-8-13-21-22(17,20)14-9-5-4-6-10-14/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3,(H,18,19)
InChIKeyHSWHBQYMXOQKDX-UHFFFAOYSA-N
XLogP3.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]pentanoic acid
CID 18630468
methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate
CID 91293813
2-morpholin-4-yl-1-phenylhexan-1-one;hydrochloride
CID 54599189
2-piperidin-1-ylheptanoic acid
CID 43803843
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
CID 115666836
ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate
CID 11909881
methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
2-morpholin-4-yldecanoic acid
CID 57259608
1-(azocan-1-yl)-2,2-diphenylhexan-1-one
CID 166327388
2-(2,3-dihydroindol-1-yl)pentanoic acid
CID 21135037
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
CID 113246431
3-chloro-1-phenylheptan-1-one
CID 11775823

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid?
The IUPAC name of 2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid (CID 18630411) is 2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid.
What is the SMILES notation for 2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid?
The canonical SMILES for 2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid is CCCCC(C(=O)O)N1CCCCOP1(=O)c1ccccc1.
What is the InChIKey of 2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid?
The InChIKey is HSWHBQYMXOQKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO4P/c1-2-3-11-15(16(18)19)17-12-7-8-13-21-22(17,20)14-9-5-4-6-10-14/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3,(H,18,19).
What are the key properties of 2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid?
2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid has a molecular weight of 325.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-phenyl-1,3,2lambda5-oxazaphosphepan-3-yl)hexanoic acid is sourced from PubChem (CID 18630411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).