(2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid

C11H15F3N2O5 — CID 63710248

IUPAC(2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)C1(C(F)(F)F)CCNC1)C(=O)O
InChIInChI=1S/C11H15F3N2O5/c12-11(13,14)10(3-4-15-5-10)9(21)16-6(8(19)20)1-2-7(17)18/h6,15H,1-5H2,(H,16,21)(H,17,18)(H,19,20)/t6-,10?/m0/s1
InChIKeyWNIQUDYQFCOFOW-UOQJWNSWSA-N
MW312.24 g/mol
LogP-0.04
Rot. Bonds6

About (2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid

(2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid (PubChem CID 63710248) has the molecular formula C11H15F3N2O5 and a molecular weight of 312.24 g/mol. Its IUPAC name is (2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid
PubChem CID63710248
Molecular FormulaC11H15F3N2O5
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC Name(2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)C1(C(F)(F)F)CCNC1)C(=O)O
InChIInChI=1S/C11H15F3N2O5/c12-11(13,14)10(3-4-15-5-10)9(21)16-6(8(19)20)1-2-7(17)18/h6,15H,1-5H2,(H,16,21)(H,17,18)(H,19,20)/t6-,10?/m0/s1
InChIKeyWNIQUDYQFCOFOW-UOQJWNSWSA-N
XLogP-0.04
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 80749492
N-(4-methoxybutan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 64605661
N-[1-(dimethylamino)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 82945350
N-(4-hydroxypentan-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 113376269
2-[(3-methylpyrrolidine-3-carbonyl)amino]hexanoic acid
CID 63141860
(2S)-2-[(3-ethylpiperidine-3-carbonyl)amino]pentanedioic acid
CID 63131411
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63141298
N-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 115406927
3-(trifluoromethyl)pyrrolidine-3-carbohydrazide
CID 63992790
2-[1-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]cyclopentyl]acetic acid
CID 64699770
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-phenylbutanoic acid
CID 104983323
N-[1-(hydroxymethyl)cyclopentyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63709149

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid (CID 63710248) is (2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)C1(C(F)(F)F)CCNC1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid?
The InChIKey is WNIQUDYQFCOFOW-UOQJWNSWSA-N. The full InChI is InChI=1S/C11H15F3N2O5/c12-11(13,14)10(3-4-15-5-10)9(21)16-6(8(19)20)1-2-7(17)18/h6,15H,1-5H2,(H,16,21)(H,17,18)(H,19,20)/t6-,10?/m0/s1.
What are the key properties of (2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid?
(2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid has a molecular weight of 312.24 g/mol, XLogP of -0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 63710248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).