(3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide

C18H21FN2O4 — CID 129486351

IUPAC(3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@@](O)(C(=O)NCc2oc3ccc(F)cc3c2C)C1
InChIInChI=1S/C18H21FN2O4/c1-11-14-8-13(19)4-5-15(14)25-16(11)9-20-17(23)18(24)6-3-7-21(10-18)12(2)22/h4-5,8,24H,3,6-7,9-10H2,1-2H3,(H,20,23)/t18-/m0/s1
InChIKeyBNOJRIPWTJTICZ-SFHVURJKSA-N
MW348.37 g/mol
LogP1.87
Rot. Bonds3

About (3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide

(3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide (PubChem CID 129486351) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is (3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide
PubChem CID129486351
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name(3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide
SMILESCC(=O)N1CCC[C@@](O)(C(=O)NCc2oc3ccc(F)cc3c2C)C1
InChIInChI=1S/C18H21FN2O4/c1-11-14-8-13(19)4-5-15(14)25-16(11)9-20-17(23)18(24)6-3-7-21(10-18)12(2)22/h4-5,8,24H,3,6-7,9-10H2,1-2H3,(H,20,23)/t18-/m0/s1
InChIKeyBNOJRIPWTJTICZ-SFHVURJKSA-N
XLogP1.87
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide (CID 129486351) is (3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide is CC(=O)N1CCC[C@@](O)(C(=O)NCc2oc3ccc(F)cc3c2C)C1.
What is the InChIKey of (3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide?
The InChIKey is BNOJRIPWTJTICZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-11-14-8-13(19)4-5-15(14)25-16(11)9-20-17(23)18(24)6-3-7-21(10-18)12(2)22/h4-5,8,24H,3,6-7,9-10H2,1-2H3,(H,20,23)/t18-/m0/s1.
What are the key properties of (3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide?
(3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide has a molecular weight of 348.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-acetyl-N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 129486351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).