(3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C16H17ClF3N3O4 — CID 120953703

IUPAC(3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C1CN(C(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c2ccccc2N1
InChIInChI=1S/C16H16F3N3O4.ClH/c17-16(18,19)10-6-21(5-9(10)15(25)26)8-14(24)22-7-13(23)20-11-3-1-2-4-12(11)22;/h1-4,9-10H,5-8H2,(H,20,23)(H,25,26);1H/t9-,10-;/m1./s1
InChIKeyAVBVXALSPHRLOF-DHTOPLTISA-N
MW407.78 g/mol
LogP1.59
Rot. Bonds3

About (3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120953703) has the molecular formula C16H17ClF3N3O4 and a molecular weight of 407.78 g/mol. Its IUPAC name is (3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120953703
Molecular FormulaC16H17ClF3N3O4
Molecular Weight407.78 g/mol
Exact Mass407.09
IUPAC Name(3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C1CN(C(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c2ccccc2N1
InChIInChI=1S/C16H16F3N3O4.ClH/c17-16(18,19)10-6-21(5-9(10)15(25)26)8-14(24)22-7-13(23)20-11-3-1-2-4-12(11)22;/h1-4,9-10H,5-8H2,(H,20,23)(H,25,26);1H/t9-,10-;/m1./s1
InChIKeyAVBVXALSPHRLOF-DHTOPLTISA-N
XLogP1.59
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8898891
4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783324
(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 100879349
4-(2,2,2-trifluoroacetyl)-1,3-dihydroquinoxalin-2-one
CID 4749914
(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 119173948
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
2-[1-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)azetidin-3-yl]acetic acid
CID 64618803
4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7774495
(3aR,7aS)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952020
cyclooctyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 9265031
4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 41447992
1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid
CID 119903928

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120953703) is (3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C1CN(C(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c2ccccc2N1.
What is the InChIKey of (3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is AVBVXALSPHRLOF-DHTOPLTISA-N. The full InChI is InChI=1S/C16H16F3N3O4.ClH/c17-16(18,19)10-6-21(5-9(10)15(25)26)8-14(24)22-7-13(23)20-11-3-1-2-4-12(11)22;/h1-4,9-10H,5-8H2,(H,20,23)(H,25,26);1H/t9-,10-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 407.78 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120953703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).