(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid

C9H14F3NO3 — CID 129429634

IUPAC(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3/c1-2-6(7(14)15)13-4-3-8(16,5-13)9(10,11)12/h6,16H,2-5H2,1H3,(H,14,15)/t6-,8-/m0/s1
InChIKeySMQBUUUAXNFYTL-XPUUQOCRSA-N
MW241.21 g/mol
LogP0.85
Rot. Bonds3

About (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid

(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 129429634) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
PubChem CID129429634
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO3/c1-2-6(7(14)15)13-4-3-8(16,5-13)9(10,11)12/h6,16H,2-5H2,1H3,(H,14,15)/t6-,8-/m0/s1
InChIKeySMQBUUUAXNFYTL-XPUUQOCRSA-N
XLogP0.85
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 121203240
2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanamide
CID 136511709
2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid
CID 121203157
(2S)-2-chloro-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 129497688
3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 68965543
(2R)-2-[(5R,9S)-9-hydroxy-6-oxa-2-azaspiro[4.5]decan-2-yl]butanoic acid
CID 129498148
2-(azocan-1-yl)butanoic acid
CID 43808973
(2R)-2-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 95785736
1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-2-one
CID 126978498
2-(3,3-dimethylpyrrolidin-1-yl)pentanoic acid
CID 83048784
(2R)-2-amino-1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 112737765
(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 100620243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid (CID 129429634) is (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid is CC[C@@H](C(=O)O)N1CC[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is SMQBUUUAXNFYTL-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-2-6(7(14)15)13-4-3-8(16,5-13)9(10,11)12/h6,16H,2-5H2,1H3,(H,14,15)/t6-,8-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid?
(2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 241.21 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 129429634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).