[3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C13H20ClNO7P2 — CID 11014854

IUPAC[3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CCN1CCC(c2ccc(Cl)cc2)C1)P(=O)(O)O
InChIInChI=1S/C13H20ClNO7P2/c14-12-3-1-10(2-4-12)11-5-7-15(9-11)8-6-13(16,23(17,18)19)24(20,21)22/h1-4,11,16H,5-9H2,(H2,17,18,19)(H2,20,21,22)
InChIKeyYJZXVQNXCJIWNN-UHFFFAOYSA-N
MW399.70 g/mol
LogP1.52
Rot. Bonds6

About [3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 11014854) has the molecular formula C13H20ClNO7P2 and a molecular weight of 399.70 g/mol. Its IUPAC name is [3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID11014854
Molecular FormulaC13H20ClNO7P2
Molecular Weight399.70 g/mol
Exact Mass399.04
IUPAC Name[3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESO=P(O)(O)C(O)(CCN1CCC(c2ccc(Cl)cc2)C1)P(=O)(O)O
InChIInChI=1S/C13H20ClNO7P2/c14-12-3-1-10(2-4-12)11-5-7-15(9-11)8-6-13(16,23(17,18)19)24(20,21)22/h1-4,11,16H,5-9H2,(H2,17,18,19)(H2,20,21,22)
InChIKeyYJZXVQNXCJIWNN-UHFFFAOYSA-N
XLogP1.52
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.70
LogP ≤ 51.52
H-Bond Donors ≤ 55
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 [3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 11014854) is [3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid is O=P(O)(O)C(O)(CCN1CCC(c2ccc(Cl)cc2)C1)P(=O)(O)O.
What is the InChIKey of [3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is YJZXVQNXCJIWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO7P2/c14-12-3-1-10(2-4-12)11-5-7-15(9-11)8-6-13(16,23(17,18)19)24(20,21)22/h1-4,11,16H,5-9H2,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 399.70 g/mol, XLogP of 1.52, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 11014854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).