(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride

C14H15ClF4N2O3 — CID 175537684

IUPAC(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride
SMILESCl.NC(C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C14H14F4N2O3.ClH/c15-7-4-8(16)12(18)13(11(7)17)23-5-10(21)9(19)3-6-1-2-20-14(6)22;/h4,6,9H,1-3,5,19H2,(H,20,22);1H/t6-,9?;/m0./s1
InChIKeyLGCMDCHKAVREIZ-CZRNMOARSA-N
MW370.73 g/mol
LogP1.47
Rot. Bonds6

About (3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride

(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride (PubChem CID 175537684) has the molecular formula C14H15ClF4N2O3 and a molecular weight of 370.73 g/mol. Its IUPAC name is (3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride
PubChem CID175537684
Molecular FormulaC14H15ClF4N2O3
Molecular Weight370.73 g/mol
Exact Mass370.07
IUPAC Name(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride
SMILESCl.NC(C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C14H14F4N2O3.ClH/c15-7-4-8(16)12(18)13(11(7)17)23-5-10(21)9(19)3-6-1-2-20-14(6)22;/h4,6,9H,1-3,5,19H2,(H,20,22);1H/t6-,9?;/m0./s1
InChIKeyLGCMDCHKAVREIZ-CZRNMOARSA-N
XLogP1.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.73
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one
CID 175537606
(3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione
CID 167333886
(3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride
CID 175801555
3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione
CID 167333856
(3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride
CID 166170193
N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide
CID 175537453
cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate
CID 166169811
N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]ethyl]-1H-indole-2-carboxamide
CID 163226879
(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one
CID 143139104
(3S)-3-(2-amino-4-diphenylphosphoryloxy-3-oxobutyl)pyrrolidin-2-one
CID 175537656
N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 166170094
1-[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-5-fluoroindole-2-carboxamide
CID 167333802

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of (3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride (CID 175537684) is (3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for (3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for (3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride is Cl.NC(C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is LGCMDCHKAVREIZ-CZRNMOARSA-N. The full InChI is InChI=1S/C14H14F4N2O3.ClH/c15-7-4-8(16)12(18)13(11(7)17)23-5-10(21)9(19)3-6-1-2-20-14(6)22;/h4,6,9H,1-3,5,19H2,(H,20,22);1H/t6-,9?;/m0./s1.
What are the key properties of (3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride?
(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 370.73 g/mol, XLogP of 1.47, 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-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 175537684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).