[(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid

C12H24NO5P — CID 167100436

IUPAC[(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCCOC[C@@H]1C[C@@H](OP(=O)(O)C(C)C)CN1C(C)=O
InChIInChI=1S/C12H24NO5P/c1-5-17-8-11-6-12(7-13(11)10(4)14)18-19(15,16)9(2)3/h9,11-12H,5-8H2,1-4H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyXAGZOAKLNOWLFQ-NWDGAFQWSA-N
MW293.30 g/mol
LogP1.62
Rot. Bonds6

About [(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid

[(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid (PubChem CID 167100436) has the molecular formula C12H24NO5P and a molecular weight of 293.30 g/mol. Its IUPAC name is [(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid
PubChem CID167100436
Molecular FormulaC12H24NO5P
Molecular Weight293.30 g/mol
Exact Mass293.14
IUPAC Name[(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid
SMILESCCOC[C@@H]1C[C@@H](OP(=O)(O)C(C)C)CN1C(C)=O
InChIInChI=1S/C12H24NO5P/c1-5-17-8-11-6-12(7-13(11)10(4)14)18-19(15,16)9(2)3/h9,11-12H,5-8H2,1-4H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyXAGZOAKLNOWLFQ-NWDGAFQWSA-N
XLogP1.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 [(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid?
The IUPAC name of [(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid (CID 167100436) is [(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid.
What is the SMILES notation for [(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid?
The canonical SMILES for [(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid is CCOC[C@@H]1C[C@@H](OP(=O)(O)C(C)C)CN1C(C)=O.
What is the InChIKey of [(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid?
The InChIKey is XAGZOAKLNOWLFQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H24NO5P/c1-5-17-8-11-6-12(7-13(11)10(4)14)18-19(15,16)9(2)3/h9,11-12H,5-8H2,1-4H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of [(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid?
[(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid has a molecular weight of 293.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-acetyl-5-(ethoxymethyl)pyrrolidin-3-yl]oxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 167100436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).