(2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide

C18H18F3N3O4 — CID 122443650

IUPAC(2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2cc(C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C18H18F3N3O4/c1-9(22)16(26)24-6-2-3-13(24)15(25)23-11-5-4-10-7-12(18(19,20)21)17(27)28-14(10)8-11/h4-5,7-9,13H,2-3,6,22H2,1H3,(H,23,25)/t9-,13-/m0/s1
InChIKeyHHGWVFJRDUMUJS-ZANVPECISA-N
MW397.35 g/mol
LogP2.09
Rot. Bonds3

About (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide (PubChem CID 122443650) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
PubChem CID122443650
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name(2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2cc(C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C18H18F3N3O4/c1-9(22)16(26)24-6-2-3-13(24)15(25)23-11-5-4-10-7-12(18(19,20)21)17(27)28-14(10)8-11/h4-5,7-9,13H,2-3,6,22H2,1H3,(H,23,25)/t9-,13-/m0/s1
InChIKeyHHGWVFJRDUMUJS-ZANVPECISA-N
XLogP2.09
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
CID 87814749
(2S)-1-[(2S)-2-aminopropanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 22809937
1-[(2S)-2-aminopropanoyl]-N-(3,5-dichlorophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119293621
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
1-butanoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 60531568
1-(cyclohexanecarbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 55741414
tert-butyl 2-[(2-oxochromen-6-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 60559831
(2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
CID 25108525
[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]-[6-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium
CID 101264722
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-quinolin-6-ylpyrrolidine-2-carboxamide
CID 44818087
1-(furan-2-carbonyl)-N-(2-oxochromen-6-yl)pyrrolidine-2-carboxamide
CID 55979205
(2S)-N-(4-chlorophenyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 110286200

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide (CID 122443650) is (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide is C[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2cc(C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide?
The InChIKey is HHGWVFJRDUMUJS-ZANVPECISA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-9(22)16(26)24-6-2-3-13(24)15(25)23-11-5-4-10-7-12(18(19,20)21)17(27)28-14(10)8-11/h4-5,7-9,13H,2-3,6,22H2,1H3,(H,23,25)/t9-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide has a molecular weight of 397.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-3-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122443650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).