benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate

C24H27FN2O6 — CID 141247836

IUPACbenzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESO=C1NC(CO)C[C@@H]1c1ccc(OCC2(O)CCN(C(=O)OCc3ccccc3)C2)c(F)c1
InChIInChI=1S/C24H27FN2O6/c25-20-10-17(19-11-18(12-28)26-22(19)29)6-7-21(20)33-15-24(31)8-9-27(14-24)23(30)32-13-16-4-2-1-3-5-16/h1-7,10,18-19,28,31H,8-9,11-15H2,(H,26,29)/t18?,19-,24?/m1/s1
InChIKeyLEGHKYUXHFUVRX-IQJRZOLZSA-N
MW458.49 g/mol
LogP1.94
Rot. Bonds7

About benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate

benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 141247836) has the molecular formula C24H27FN2O6 and a molecular weight of 458.49 g/mol. Its IUPAC name is benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate
PubChem CID141247836
Molecular FormulaC24H27FN2O6
Molecular Weight458.49 g/mol
Exact Mass458.19
IUPAC Namebenzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESO=C1NC(CO)C[C@@H]1c1ccc(OCC2(O)CCN(C(=O)OCc3ccccc3)C2)c(F)c1
InChIInChI=1S/C24H27FN2O6/c25-20-10-17(19-11-18(12-28)26-22(19)29)6-7-21(20)33-15-24(31)8-9-27(14-24)23(30)32-13-16-4-2-1-3-5-16/h1-7,10,18-19,28,31H,8-9,11-15H2,(H,26,29)/t18?,19-,24?/m1/s1
InChIKeyLEGHKYUXHFUVRX-IQJRZOLZSA-N
XLogP1.94
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate (CID 141247836) is benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate is O=C1NC(CO)C[C@@H]1c1ccc(OCC2(O)CCN(C(=O)OCc3ccccc3)C2)c(F)c1.
What is the InChIKey of benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is LEGHKYUXHFUVRX-IQJRZOLZSA-N. The full InChI is InChI=1S/C24H27FN2O6/c25-20-10-17(19-11-18(12-28)26-22(19)29)6-7-21(20)33-15-24(31)8-9-27(14-24)23(30)32-13-16-4-2-1-3-5-16/h1-7,10,18-19,28,31H,8-9,11-15H2,(H,26,29)/t18?,19-,24?/m1/s1.
What are the key properties of benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate?
benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-fluoro-4-[(3R)-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]phenoxy]methyl]-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 141247836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).