(2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one

C19H22FNO3 — CID 98775762

IUPAC(2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@H]1CCCN1C(=O)[C@@H]1Cc2cc(F)ccc2O1
InChIInChI=1S/C19H22FNO3/c20-13-7-8-17-12(10-13)11-18(24-17)19(23)21-9-3-5-15(21)14-4-1-2-6-16(14)22/h7-8,10,14-15,18H,1-6,9,11H2/t14-,15-,18+/m1/s1
InChIKeySCEBCXILYRNDGW-RKVPGOIHSA-N
MW331.39 g/mol
LogP2.88
Rot. Bonds2

About (2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one

(2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 98775762) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is (2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID98775762
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name(2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@H]1CCCN1C(=O)[C@@H]1Cc2cc(F)ccc2O1
InChIInChI=1S/C19H22FNO3/c20-13-7-8-17-12(10-13)11-18(24-17)19(23)21-9-3-5-15(21)14-4-1-2-6-16(14)22/h7-8,10,14-15,18H,1-6,9,11H2/t14-,15-,18+/m1/s1
InChIKeySCEBCXILYRNDGW-RKVPGOIHSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one (CID 98775762) is (2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one is O=C1CCCC[C@@H]1[C@H]1CCCN1C(=O)[C@@H]1Cc2cc(F)ccc2O1.
What is the InChIKey of (2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is SCEBCXILYRNDGW-RKVPGOIHSA-N. The full InChI is InChI=1S/C19H22FNO3/c20-13-7-8-17-12(10-13)11-18(24-17)19(23)21-9-3-5-15(21)14-4-1-2-6-16(14)22/h7-8,10,14-15,18H,1-6,9,11H2/t14-,15-,18+/m1/s1.
What are the key properties of (2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one?
(2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 331.39 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-1-[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 98775762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).