ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate

C17H27N2O4P — CID 11909881

IUPACethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate
SMILESCCOC(=O)[C@H](c1ccccc1)N1CCCO[P@@]1(=O)N(CC)CC
InChIInChI=1S/C17H27N2O4P/c1-4-18(5-2)24(21)19(13-10-14-23-24)16(17(20)22-6-3)15-11-8-7-9-12-15/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3/t16-,24-/m0/s1
InChIKeyGWVQSSGHEZPRSY-FYSMJZIKSA-N
MW354.39 g/mol
LogP3.46
Rot. Bonds7

About ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate

ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate (PubChem CID 11909881) has the molecular formula C17H27N2O4P and a molecular weight of 354.39 g/mol. Its IUPAC name is ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate
PubChem CID11909881
Molecular FormulaC17H27N2O4P
Molecular Weight354.39 g/mol
Exact Mass354.17
IUPAC Nameethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate
SMILESCCOC(=O)[C@H](c1ccccc1)N1CCCO[P@@]1(=O)N(CC)CC
InChIInChI=1S/C17H27N2O4P/c1-4-18(5-2)24(21)19(13-10-14-23-24)16(17(20)22-6-3)15-11-8-7-9-12-15/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3/t16-,24-/m0/s1
InChIKeyGWVQSSGHEZPRSY-FYSMJZIKSA-N
XLogP3.46
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate (CID 11909881) is ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate is CCOC(=O)[C@H](c1ccccc1)N1CCCO[P@@]1(=O)N(CC)CC.
What is the InChIKey of ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate?
The InChIKey is GWVQSSGHEZPRSY-FYSMJZIKSA-N. The full InChI is InChI=1S/C17H27N2O4P/c1-4-18(5-2)24(21)19(13-10-14-23-24)16(17(20)22-6-3)15-11-8-7-9-12-15/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3/t16-,24-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate?
ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate has a molecular weight of 354.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2S)-2-(diethylamino)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-2-phenylacetate is sourced from PubChem (CID 11909881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).