[(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate

C29H29FN2O5 — CID 90059584

IUPAC[(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate
SMILESCNC(=O)C[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](F)[C@@H](COC(=O)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H29FN2O5/c1-31-25(33)17-23-27(37-29(35)22-15-9-4-10-16-22)26(30)24(32(23)18-20-11-5-2-6-12-20)19-36-28(34)21-13-7-3-8-14-21/h2-16,23-24,26-27H,17-19H2,1H3,(H,31,33)/t23-,24-,26+,27-/m1/s1
InChIKeyDDIMWSWYMDCDLL-QAPZTRRTSA-N
MW504.56 g/mol
LogP3.80
Rot. Bonds9

About [(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate

[(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate (PubChem CID 90059584) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate
PubChem CID90059584
Molecular FormulaC29H29FN2O5
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name[(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate
SMILESCNC(=O)C[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](F)[C@@H](COC(=O)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H29FN2O5/c1-31-25(33)17-23-27(37-29(35)22-15-9-4-10-16-22)26(30)24(32(23)18-20-11-5-2-6-12-20)19-36-28(34)21-13-7-3-8-14-21/h2-16,23-24,26-27H,17-19H2,1H3,(H,31,33)/t23-,24-,26+,27-/m1/s1
InChIKeyDDIMWSWYMDCDLL-QAPZTRRTSA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate (CID 90059584) is [(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate is CNC(=O)C[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](F)[C@@H](COC(=O)c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate?
The InChIKey is DDIMWSWYMDCDLL-QAPZTRRTSA-N. The full InChI is InChI=1S/C29H29FN2O5/c1-31-25(33)17-23-27(37-29(35)22-15-9-4-10-16-22)26(30)24(32(23)18-20-11-5-2-6-12-20)19-36-28(34)21-13-7-3-8-14-21/h2-16,23-24,26-27H,17-19H2,1H3,(H,31,33)/t23-,24-,26+,27-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate?
[(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate has a molecular weight of 504.56 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-benzoyloxy-1-benzyl-3-fluoro-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl benzoate is sourced from PubChem (CID 90059584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).