(2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one

C11H14BrClNO4P — CID 89194973

IUPAC(2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one
SMILESCC(O)C(=O)[C@H](C)NP(=O)(Cl)Oc1ccc(Br)cc1
InChIInChI=1S/C11H14BrClNO4P/c1-7(11(16)8(2)15)14-19(13,17)18-10-5-3-9(12)4-6-10/h3-8,15H,1-2H3,(H,14,17)/t7-,8?,19?/m0/s1
InChIKeyURVBWWOOYPTIAI-LSRXCWOTSA-N
MW370.57 g/mol
LogP3.10
Rot. Bonds6

About (2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one

(2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one (PubChem CID 89194973) has the molecular formula C11H14BrClNO4P and a molecular weight of 370.57 g/mol. Its IUPAC name is (2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one.

Molecular Properties

Compound Name(2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one
PubChem CID89194973
Molecular FormulaC11H14BrClNO4P
Molecular Weight370.57 g/mol
Exact Mass368.95
IUPAC Name(2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one
SMILESCC(O)C(=O)[C@H](C)NP(=O)(Cl)Oc1ccc(Br)cc1
InChIInChI=1S/C11H14BrClNO4P/c1-7(11(16)8(2)15)14-19(13,17)18-10-5-3-9(12)4-6-10/h3-8,15H,1-2H3,(H,14,17)/t7-,8?,19?/m0/s1
InChIKeyURVBWWOOYPTIAI-LSRXCWOTSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
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 (2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one?
The IUPAC name of (2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one (CID 89194973) is (2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one.
What is the SMILES notation for (2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one?
The canonical SMILES for (2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one is CC(O)C(=O)[C@H](C)NP(=O)(Cl)Oc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one?
The InChIKey is URVBWWOOYPTIAI-LSRXCWOTSA-N. The full InChI is InChI=1S/C11H14BrClNO4P/c1-7(11(16)8(2)15)14-19(13,17)18-10-5-3-9(12)4-6-10/h3-8,15H,1-2H3,(H,14,17)/t7-,8?,19?/m0/s1.
What are the key properties of (2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one?
(2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one has a molecular weight of 370.57 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one is sourced from PubChem (CID 89194973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).