(3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H19F3N2O5 — CID 120950087

IUPAC(3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H19F3N2O5/c1-8(2)12(20-13(22)11-4-3-5-26-11)14(23)21-6-9(15(24)25)10(7-21)16(17,18)19/h3-5,8-10,12H,6-7H2,1-2H3,(H,20,22)(H,24,25)/t9-,10-,12?/m1/s1
InChIKeyRLDMASBFTJFVCM-UVTZGIPTSA-N
MW376.33 g/mol
LogP1.76
Rot. Bonds5

About (3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950087) has the molecular formula C16H19F3N2O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is (3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950087
Molecular FormulaC16H19F3N2O5
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name(3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H19F3N2O5/c1-8(2)12(20-13(22)11-4-3-5-26-11)14(23)21-6-9(15(24)25)10(7-21)16(17,18)19/h3-5,8-10,12H,6-7H2,1-2H3,(H,20,22)(H,24,25)/t9-,10-,12?/m1/s1
InChIKeyRLDMASBFTJFVCM-UVTZGIPTSA-N
XLogP1.76
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
CID 120979628
N-[(2R)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 42562193
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614
N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide;hydrochloride
CID 119546608
N-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 120814575
N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 119398584
1-[2-(furan-2-carbonylamino)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119401
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 120804331
N-[3-methyl-1-oxo-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-2-yl]furan-2-carboxamide
CID 53023537
N-[3-methyl-1-oxo-1-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]furan-2-carboxamide
CID 55671808
N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24536788

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950087) is (3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)C(NC(=O)c1ccco1)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RLDMASBFTJFVCM-UVTZGIPTSA-N. The full InChI is InChI=1S/C16H19F3N2O5/c1-8(2)12(20-13(22)11-4-3-5-26-11)14(23)21-6-9(15(24)25)10(7-21)16(17,18)19/h3-5,8-10,12H,6-7H2,1-2H3,(H,20,22)(H,24,25)/t9-,10-,12?/m1/s1.
What are the key properties of (3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 376.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).