(3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H18F3N3O3 — CID 122009451

IUPAC(3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cnccc1CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H18F3N3O3/c1-2-9-5-19-4-3-10(9)6-20-14(24)21-7-11(13(22)23)12(8-21)15(16,17)18/h3-5,11-12H,2,6-8H2,1H3,(H,20,24)(H,22,23)/t11-,12-/m1/s1
InChIKeyOGHUDVOINZJEAN-VXGBXAGGSA-N
MW345.32 g/mol
LogP2.05
Rot. Bonds4

About (3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122009451) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is (3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122009451
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name(3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cnccc1CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H18F3N3O3/c1-2-9-5-19-4-3-10(9)6-20-14(24)21-7-11(13(22)23)12(8-21)15(16,17)18/h3-5,11-12H,2,6-8H2,1H3,(H,20,24)(H,22,23)/t11-,12-/m1/s1
InChIKeyOGHUDVOINZJEAN-VXGBXAGGSA-N
XLogP2.05
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
(3S,4S)-1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015376
(3S,4S)-1-[[4-(methylsulfanylmethyl)phenyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014110
(3S,4S)-1-[(3-chloro-4-ethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093338
(3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122085813
(2S,6R)-2,6-dimethyl-N-[[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]morpholine-4-carboxamide
CID 100689737
(3S,4S)-1-[(2,4-dimethyl-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093187
(3S,4S)-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015394
(3S,4S)-1-[(1-ethylcyclopentyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006668
(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015300
2-[1-[(3-methyl-4-pyridinyl)methylcarbamoyl]azetidin-3-yl]propanoic acid
CID 114701386
(3S,4S)-1-[(2-methoxy-2-methylbutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122016306

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122009451) is (3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1cnccc1CNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OGHUDVOINZJEAN-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-2-9-5-19-4-3-10(9)6-20-14(24)21-7-11(13(22)23)12(8-21)15(16,17)18/h3-5,11-12H,2,6-8H2,1H3,(H,20,24)(H,22,23)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-ethyl-4-pyridinyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122009451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).