(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H17F3N2O3S — CID 120953754

IUPAC(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccsc1CNC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H17F3N2O3S/c1-8-2-3-23-11(8)4-18-12(20)7-19-5-9(13(21)22)10(6-19)14(15,16)17/h2-3,9-10H,4-7H2,1H3,(H,18,20)(H,21,22)/t9-,10-/m1/s1
InChIKeyZUADUPPWDQBMAS-NXEZZACHSA-N
MW350.36 g/mol
LogP1.87
Rot. Bonds5

About (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953754) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953754
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccsc1CNC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H17F3N2O3S/c1-8-2-3-23-11(8)4-18-12(20)7-19-5-9(13(21)22)10(6-19)14(15,16)17/h2-3,9-10H,4-7H2,1H3,(H,18,20)(H,21,22)/t9-,10-/m1/s1
InChIKeyZUADUPPWDQBMAS-NXEZZACHSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 164632237
N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 45812268
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63709141
1-(Thiophen-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710523
1-[(3-Methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061112
(3S*,4R*)-4-(4-fluorophenyl)-1-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}pyrrolidine-3-carboxylic acid
CID 70711324
Methyl 3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 71866436
(4S)-N-ethyl-1-[(3-methyl-2-thienyl)methyl]-4-[(3,3,3-trifluoropropanoyl)amino]-L-prolinamide
CID 72935542
(3R)-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 93612264
(3S)-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 93612265
methyl (3R)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 97008013
methyl (3S)-3-fluoro-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 97008014

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953754) is (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccsc1CNC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZUADUPPWDQBMAS-NXEZZACHSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-8-2-3-23-11(8)4-18-12(20)7-19-5-9(13(21)22)10(6-19)14(15,16)17/h2-3,9-10H,4-7H2,1H3,(H,18,20)(H,21,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 350.36 g/mol, XLogP of 1.87, 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-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).