(3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride

C9H14ClF3N2O3 — CID 166170193

IUPAC(3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride
SMILESCl.N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C9H13F3N2O3.ClH/c10-9(11,12)17-4-7(15)6(13)3-5-1-2-14-8(5)16;/h5-6H,1-4,13H2,(H,14,16);1H/t5-,6-;/m0./s1
InChIKeyBNDIKBJRQQTWEQ-GEMLJDPKSA-N
MW290.67 g/mol
LogP0.37
Rot. Bonds5

About (3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride

(3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride (PubChem CID 166170193) has the molecular formula C9H14ClF3N2O3 and a molecular weight of 290.67 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride
PubChem CID166170193
Molecular FormulaC9H14ClF3N2O3
Molecular Weight290.67 g/mol
Exact Mass290.06
IUPAC Name(3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride
SMILESCl.N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C9H13F3N2O3.ClH/c10-9(11,12)17-4-7(15)6(13)3-5-1-2-14-8(5)16;/h5-6H,1-4,13H2,(H,14,16);1H/t5-,6-;/m0./s1
InChIKeyBNDIKBJRQQTWEQ-GEMLJDPKSA-N
XLogP0.37
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.67
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one
CID 143139104
(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride
CID 175537684
[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(trifluoromethoxy)butan-2-yl] carbamate
CID 175537570
[3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(trifluoromethoxy)butan-2-yl] carbamate
CID 175537571
(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one
CID 175537606
[3-oxo-1-(2-oxopiperidin-3-yl)-4-(trifluoromethoxy)butan-2-yl] carbamate
CID 175537573
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166112267
(3S)-3-[2-amino-4-(2,4-difluorophenoxy)-3-oxobutyl]pyrrolidin-2-one;hydrochloride
CID 175801555
5-methyl-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170742
1-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 167333819
N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 171108458
(3S)-3-(2-amino-4-diphenylphosphoryloxy-3-oxobutyl)pyrrolidin-2-one
CID 175537656

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of (3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride (CID 166170193) is (3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for (3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for (3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride is Cl.N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F.
What is the InChIKey of (3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is BNDIKBJRQQTWEQ-GEMLJDPKSA-N. The full InChI is InChI=1S/C9H13F3N2O3.ClH/c10-9(11,12)17-4-7(15)6(13)3-5-1-2-14-8(5)16;/h5-6H,1-4,13H2,(H,14,16);1H/t5-,6-;/m0./s1.
What are the key properties of (3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride?
(3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 290.67 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-2-amino-3-oxo-4-(trifluoromethoxy)butyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 166170193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).