2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol

C30H51ClN4O8P2 — CID 158247167

IUPAC2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol
SMILESCC(c1ccccc1)N1CCCOP1(=O)Cl.[2H]C([2H])(O)C([3H])([3H])N(C([3H])([3H])C([2H])([2H])O)P1(=O)OCCCN1C(C)c1ccccc1.[2H]C([2H])(O)C([3H])([3H])NC([3H])([3H])C([2H])([2H])O
InChIInChI=1S/C15H25N2O4P.C11H15ClNO2P.C4H11NO2/c1-14(15-6-3-2-4-7-15)17-8-5-13-21-22(17,20)16(9-11-18)10-12-19;1-10(11-6-3-2-4-7-11)13-8-5-9-15-16(13,12)14;6-3-1-5-2-4-7/h2-4,6-7,14,18-19H,5,8-13H2,1H3;2-4,6-7,10H,5,8-9H2,1H3;5-7H,1-4H2/i9T2,10T2,11D2,12D2;;1T2,2T2,3D2,4D2
InChIKeyGGGKKOAVZKMIGI-XYFZYWRHSA-N
MW717.27 g/mol
LogP4.24
Rot. Bonds13

About 2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol

2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol (PubChem CID 158247167) has the molecular formula C30H51ClN4O8P2 and a molecular weight of 717.27 g/mol. Its IUPAC name is 2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol.

Molecular Properties

Compound Name2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol
PubChem CID158247167
Molecular FormulaC30H51ClN4O8P2
Molecular Weight717.27 g/mol
Exact Mass716.40
IUPAC Name2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol
SMILESCC(c1ccccc1)N1CCCOP1(=O)Cl.[2H]C([2H])(O)C([3H])([3H])N(C([3H])([3H])C([2H])([2H])O)P1(=O)OCCCN1C(C)c1ccccc1.[2H]C([2H])(O)C([3H])([3H])NC([3H])([3H])C([2H])([2H])O
InChIInChI=1S/C15H25N2O4P.C11H15ClNO2P.C4H11NO2/c1-14(15-6-3-2-4-7-15)17-8-5-13-21-22(17,20)16(9-11-18)10-12-19;1-10(11-6-3-2-4-7-11)13-8-5-9-15-16(13,12)14;6-3-1-5-2-4-7/h2-4,6-7,14,18-19H,5,8-13H2,1H3;2-4,6-7,10H,5,8-9H2,1H3;5-7H,1-4H2/i9T2,10T2,11D2,12D2;;1T2,2T2,3D2,4D2
InChIKeyGGGKKOAVZKMIGI-XYFZYWRHSA-N
XLogP4.24
TPSA155.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.27
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol?
The IUPAC name of 2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol (CID 158247167) is 2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol.
What is the SMILES notation for 2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol?
The canonical SMILES for 2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol is CC(c1ccccc1)N1CCCOP1(=O)Cl.[2H]C([2H])(O)C([3H])([3H])N(C([3H])([3H])C([2H])([2H])O)P1(=O)OCCCN1C(C)c1ccccc1.[2H]C([2H])(O)C([3H])([3H])NC([3H])([3H])C([2H])([2H])O.
What is the InChIKey of 2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol?
The InChIKey is GGGKKOAVZKMIGI-XYFZYWRHSA-N. The full InChI is InChI=1S/C15H25N2O4P.C11H15ClNO2P.C4H11NO2/c1-14(15-6-3-2-4-7-15)17-8-5-13-21-22(17,20)16(9-11-18)10-12-19;1-10(11-6-3-2-4-7-11)13-8-5-9-15-16(13,12)14;6-3-1-5-2-4-7/h2-4,6-7,14,18-19H,5,8-13H2,1H3;2-4,6-7,10H,5,8-9H2,1H3;5-7H,1-4H2/i9T2,10T2,11D2,12D2;;1T2,2T2,3D2,4D2.
What are the key properties of 2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol?
2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol has a molecular weight of 717.27 g/mol, XLogP of 4.24, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinane 2-oxide;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)amino]-2,2-ditritioethanol;1,1-dideuterio-2-[(2,2-dideuterio-2-hydroxy-1,1-ditritioethyl)-[2-oxo-3-(1-phenylethyl)-1,3,2λ5-oxazaphosphinan-2-yl]amino]-2,2-ditritioethanol is sourced from PubChem (CID 158247167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).