2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate

C16H23NO5P- — CID 22677687

IUPAC2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate
SMILESCOc1ccc(P2(=O)OCCCC(C(C)C)N2CC(=O)[O-])cc1
InChIInChI=1S/C16H24NO5P/c1-12(2)15-5-4-10-22-23(20,17(15)11-16(18)19)14-8-6-13(21-3)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,18,19)/p-1
InChIKeySBLDFNLHGFCGLI-UHFFFAOYSA-M
MW340.34 g/mol
LogP1.40
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate

2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate (PubChem CID 22677687) has the molecular formula C16H23NO5P- and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate
PubChem CID22677687
Molecular FormulaC16H23NO5P-
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate
SMILESCOc1ccc(P2(=O)OCCCC(C(C)C)N2CC(=O)[O-])cc1
InChIInChI=1S/C16H24NO5P/c1-12(2)15-5-4-10-22-23(20,17(15)11-16(18)19)14-8-6-13(21-3)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,18,19)/p-1
InChIKeySBLDFNLHGFCGLI-UHFFFAOYSA-M
XLogP1.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate with MolForge

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Related Compounds

2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid
CID 22677727
ethyl 2-[2,4-bis(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]acetate
CID 10216471
methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-4-methylpentanoate
CID 91115333
2-[2-[4-(4-chlorophenoxy)phenyl]-4-methyl-2-oxo-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid
CID 22677724
2-[2-(4-methoxyphenyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-3-yl]pentanoic acid
CID 18630468
methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate
CID 86585562
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
methyl (2R)-2-(4-methoxyphenyl)-2-[(2S)-oxolan-2-yl]acetate
CID 135058981
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
2-[2-(4-methoxyphenyl)-2-oxo-1,2λ5-azaphospholidin-1-yl]acetic acid
CID 70021183
2-(4-methoxyphenyl)acetic acid;oxolane
CID 67598100
1-(4-methoxyphenyl)-2-[methyl(oxan-3-ylmethyl)amino]propan-1-ol
CID 63712304

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate (CID 22677687) is 2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate is COc1ccc(P2(=O)OCCCC(C(C)C)N2CC(=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate?
The InChIKey is SBLDFNLHGFCGLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NO5P/c1-12(2)15-5-4-10-22-23(20,17(15)11-16(18)19)14-8-6-13(21-3)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,18,19)/p-1.
What are the key properties of 2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate?
2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate has a molecular weight of 340.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-2-oxo-4-propan-2-yl-1,3,2λ5-oxazaphosphepan-3-yl]acetate is sourced from PubChem (CID 22677687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).