(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C22H31FN2O4 — CID 28809376

IUPAC(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCOC[C@@H]1CCCN(C(=O)CC[C@@]2(Cc3cc(OC)ccc3F)CCC(=O)N2)C1
InChIInChI=1S/C22H31FN2O4/c1-28-15-16-4-3-11-25(14-16)21(27)8-10-22(9-7-20(26)24-22)13-17-12-18(29-2)5-6-19(17)23/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3,(H,24,26)/t16-,22-/m1/s1
InChIKeyRXURPEWOLBBIGA-OPAMFIHVSA-N
MW406.50 g/mol
LogP2.69
Rot. Bonds8

About (5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 28809376) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is (5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID28809376
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Name(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESCOC[C@@H]1CCCN(C(=O)CC[C@@]2(Cc3cc(OC)ccc3F)CCC(=O)N2)C1
InChIInChI=1S/C22H31FN2O4/c1-28-15-16-4-3-11-25(14-16)21(27)8-10-22(9-7-20(26)24-22)13-17-12-18(29-2)5-6-19(17)23/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3,(H,24,26)/t16-,22-/m1/s1
InChIKeyRXURPEWOLBBIGA-OPAMFIHVSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42372932
5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 126462141
(5R)-5-[(3,4-dimethoxyphenyl)methyl]-5-[3-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42430902
(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 125159587
(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-(4-pyridin-3-yloxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 42438377
ethyl 2-[1-[3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]piperidin-2-yl]acetate
CID 45233964
(5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42210699
(5S)-5-(furan-2-ylmethyl)-5-[3-[(3S)-3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 26326601
5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45168482
5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 74588759
(5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42406412
(5S)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl]pyrrolidin-2-one
CID 42501088

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 28809376) is (5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is COC[C@@H]1CCCN(C(=O)CC[C@@]2(Cc3cc(OC)ccc3F)CCC(=O)N2)C1.
What is the InChIKey of (5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is RXURPEWOLBBIGA-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H31FN2O4/c1-28-15-16-4-3-11-25(14-16)21(27)8-10-22(9-7-20(26)24-22)13-17-12-18(29-2)5-6-19(17)23/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3,(H,24,26)/t16-,22-/m1/s1.
What are the key properties of (5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 406.50 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 28809376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).