2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate

C19H32BrCl2N2O10P — CID 91437178

IUPAC2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate
SMILESCOC(=O)C1OC(Br)C(C)C(OC(C)=O)C1OC(C)=O.O=P1(N(CCCl)CCCl)NC(O)CCO1
InChIInChI=1S/C12H17BrO7.C7H15Cl2N2O3P/c1-5-8(18-6(2)14)9(19-7(3)15)10(12(16)17-4)20-11(5)13;8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h5,8-11H,1-4H3;7,12H,1-6H2,(H,10,13)
InChIKeyPJFFYKQYQYAEPH-UHFFFAOYSA-N
MW630.25 g/mol
LogP1.98
Rot. Bonds8

About 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate

2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate (PubChem CID 91437178) has the molecular formula C19H32BrCl2N2O10P and a molecular weight of 630.25 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate
PubChem CID91437178
Molecular FormulaC19H32BrCl2N2O10P
Molecular Weight630.25 g/mol
Exact Mass628.04
IUPAC Name2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate
SMILESCOC(=O)C1OC(Br)C(C)C(OC(C)=O)C1OC(C)=O.O=P1(N(CCCl)CCCl)NC(O)CCO1
InChIInChI=1S/C12H17BrO7.C7H15Cl2N2O3P/c1-5-8(18-6(2)14)9(19-7(3)15)10(12(16)17-4)20-11(5)13;8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h5,8-11H,1-4H3;7,12H,1-6H2,(H,10,13)
InChIKeyPJFFYKQYQYAEPH-UHFFFAOYSA-N
XLogP1.98
TPSA149.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate?
The IUPAC name of 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate (CID 91437178) is 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate.
What is the SMILES notation for 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate?
The canonical SMILES for 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate is COC(=O)C1OC(Br)C(C)C(OC(C)=O)C1OC(C)=O.O=P1(N(CCCl)CCCl)NC(O)CCO1.
What is the InChIKey of 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate?
The InChIKey is PJFFYKQYQYAEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO7.C7H15Cl2N2O3P/c1-5-8(18-6(2)14)9(19-7(3)15)10(12(16)17-4)20-11(5)13;8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h5,8-11H,1-4H3;7,12H,1-6H2,(H,10,13).
What are the key properties of 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate?
2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate has a molecular weight of 630.25 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-ol;methyl 3,4-diacetyloxy-6-bromo-5-methyloxane-2-carboxylate is sourced from PubChem (CID 91437178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).