(3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride

C14H17ClF2N2O3 — CID 175801555

IUPAC(3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride
SMILESCl.NC(C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F
InChIInChI=1S/C14H16F2N2O3.ClH/c15-9-1-2-13(10(16)6-9)21-7-12(19)11(17)5-8-3-4-18-14(8)20;/h1-2,6,8,11H,3-5,7,17H2,(H,18,20);1H/t8-,11?;/m0./s1
InChIKeySUQGTSOVSLBDIL-DTBGRZLTSA-N
MW334.75 g/mol
LogP1.19
Rot. Bonds6

About (3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride

(3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride (PubChem CID 175801555) has the molecular formula C14H17ClF2N2O3 and a molecular weight of 334.75 g/mol. Its IUPAC name is (3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride
PubChem CID175801555
Molecular FormulaC14H17ClF2N2O3
Molecular Weight334.75 g/mol
Exact Mass334.09
IUPAC Name(3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride
SMILESCl.NC(C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F
InChIInChI=1S/C14H16F2N2O3.ClH/c15-9-1-2-13(10(16)6-9)21-7-12(19)11(17)5-8-3-4-18-14(8)20;/h1-2,6,8,11H,3-5,7,17H2,(H,18,20);1H/t8-,11?;/m0./s1
InChIKeySUQGTSOVSLBDIL-DTBGRZLTSA-N
XLogP1.19
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of (3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride (CID 175801555) is (3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for (3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for (3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride is Cl.NC(C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F.
What is the InChIKey of (3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is SUQGTSOVSLBDIL-DTBGRZLTSA-N. The full InChI is InChI=1S/C14H16F2N2O3.ClH/c15-9-1-2-13(10(16)6-9)21-7-12(19)11(17)5-8-3-4-18-14(8)20;/h1-2,6,8,11H,3-5,7,17H2,(H,18,20);1H/t8-,11?;/m0./s1.
What are the key properties of (3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride?
(3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 334.75 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 175801555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).