N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide

C18H23FN2O5 — CID 40781519

IUPACN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCCC2)[C@H](O)[C@@H]1O)c1cccc(F)c1
InChIInChI=1S/C18H23FN2O5/c19-12-5-3-4-11(8-12)18(25)20-10-14-17(24)16(23)13(26-14)9-15(22)21-6-1-2-7-21/h3-5,8,13-14,16-17,23-24H,1-2,6-7,9-10H2,(H,20,25)/t13-,14+,16-,17+/m0/s1
InChIKeyIBQFNFYXKHYUEY-HDEZJCGLSA-N
MW366.39 g/mol
LogP0.06
Rot. Bonds5

About N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide (PubChem CID 40781519) has the molecular formula C18H23FN2O5 and a molecular weight of 366.39 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide
PubChem CID40781519
Molecular FormulaC18H23FN2O5
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCCC2)[C@H](O)[C@@H]1O)c1cccc(F)c1
InChIInChI=1S/C18H23FN2O5/c19-12-5-3-4-11(8-12)18(25)20-10-14-17(24)16(23)13(26-14)9-15(22)21-6-1-2-7-21/h3-5,8,13-14,16-17,23-24H,1-2,6-7,9-10H2,(H,20,25)/t13-,14+,16-,17+/m0/s1
InChIKeyIBQFNFYXKHYUEY-HDEZJCGLSA-N
XLogP0.06
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide (CID 40781519) is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide is O=C(NC[C@H]1O[C@@H](CC(=O)N2CCCC2)[C@H](O)[C@@H]1O)c1cccc(F)c1.
What is the InChIKey of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide?
The InChIKey is IBQFNFYXKHYUEY-HDEZJCGLSA-N. The full InChI is InChI=1S/C18H23FN2O5/c19-12-5-3-4-11(8-12)18(25)20-10-14-17(24)16(23)13(26-14)9-15(22)21-6-1-2-7-21/h3-5,8,13-14,16-17,23-24H,1-2,6-7,9-10H2,(H,20,25)/t13-,14+,16-,17+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide?
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide has a molecular weight of 366.39 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-2-pyrrolidin-1-ylethyl)oxolan-2-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 40781519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).