(5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one

C21H33FN2O2 — CID 18641378

IUPAC(5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
SMILESCCC(C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1F)C(C)CC
InChIInChI=1S/C21H33FN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15?,16?,19-,20+/m0/s1
InChIKeyWOCNLNZYOXAVRW-ZGIUJUBFSA-N
MW364.51 g/mol
LogP3.58
Rot. Bonds9

About (5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one

(5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 18641378) has the molecular formula C21H33FN2O2 and a molecular weight of 364.51 g/mol. Its IUPAC name is (5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
PubChem CID18641378
Molecular FormulaC21H33FN2O2
Molecular Weight364.51 g/mol
Exact Mass364.25
IUPAC Name(5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
SMILESCCC(C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1F)C(C)CC
InChIInChI=1S/C21H33FN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15?,16?,19-,20+/m0/s1
InChIKeyWOCNLNZYOXAVRW-ZGIUJUBFSA-N
XLogP3.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one (CID 18641378) is (5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one is CCC(C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1F)C(C)CC.
What is the InChIKey of (5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is WOCNLNZYOXAVRW-ZGIUJUBFSA-N. The full InChI is InChI=1S/C21H33FN2O2/c1-5-15(3)23(16(4)6-2)14-20(25)19-11-12-21(26)24(19)13-17-9-7-8-10-18(17)22/h7-10,15-16,19-20,25H,5-6,11-14H2,1-4H3/t15?,16?,19-,20+/m0/s1.
What are the key properties of (5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one?
(5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 364.51 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-2-[di(butan-2-yl)amino]-1-hydroxyethyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 18641378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).