benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate

C28H29FNO5P — CID 59335320

IUPACbenzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)[C@]1(COP)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H29FNO5P/c1-20(31)28(19-35-36)16-15-26(30(28)27(32)34-17-21-7-3-2-4-8-21)22-11-13-24(14-12-22)33-18-23-9-5-6-10-25(23)29/h2-14,26H,15-19,36H2,1H3/t26-,28-/m1/s1
InChIKeyBQYDPGAMGGVHIV-IXCJQBJRSA-N
MW509.51 g/mol
LogP6.01
Rot. Bonds9

About benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate

benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 59335320) has the molecular formula C28H29FNO5P and a molecular weight of 509.51 g/mol. Its IUPAC name is benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID59335320
Molecular FormulaC28H29FNO5P
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC Namebenzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)[C@]1(COP)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H29FNO5P/c1-20(31)28(19-35-36)16-15-26(30(28)27(32)34-17-21-7-3-2-4-8-21)22-11-13-24(14-12-22)33-18-23-9-5-6-10-25(23)29/h2-14,26H,15-19,36H2,1H3/t26-,28-/m1/s1
InChIKeyBQYDPGAMGGVHIV-IXCJQBJRSA-N
XLogP6.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate (CID 59335320) is benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate is CC(=O)[C@]1(COP)CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is BQYDPGAMGGVHIV-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H29FNO5P/c1-20(31)28(19-35-36)16-15-26(30(28)27(32)34-17-21-7-3-2-4-8-21)22-11-13-24(14-12-22)33-18-23-9-5-6-10-25(23)29/h2-14,26H,15-19,36H2,1H3/t26-,28-/m1/s1.
What are the key properties of benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate?
benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 509.51 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-2-acetyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(phosphanyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59335320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).