(3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

C12H16F3NO3 — CID 72925981

IUPAC(3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1C1CC1
InChIInChI=1S/C12H16F3NO3/c13-12(14,15)4-3-10(17)16-5-8(7-1-2-7)9(6-16)11(18)19/h7-9H,1-6H2,(H,18,19)/t8-,9+/m0/s1
InChIKeyQDORBNFPJKQKDC-DTWKUNHWSA-N
MW279.26 g/mol
LogP1.90
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 72925981) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID72925981
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name(3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1C1CC1
InChIInChI=1S/C12H16F3NO3/c13-12(14,15)4-3-10(17)16-5-8(7-1-2-7)9(6-16)11(18)19/h7-9H,1-6H2,(H,18,19)/t8-,9+/m0/s1
InChIKeyQDORBNFPJKQKDC-DTWKUNHWSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(Tert-butoxy)carbonyl]-4-cyclopropyl-3-fluoropyrrolidine-3-carboxylic acid
CID 145913625
(3S*,4S*)-4-isopropyl-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinecarboxylic acid
CID 72918235
(3R,4R)-1-(3-cyclopentylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978230
(3R,4R)-1-(cyclohexanecarbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980215
3-Propyl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylic acid
CID 63144798
3-Propyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 63145961
1-(2-Ethylhexanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708346
1-(2-Cyclopropylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708347
1-(Cyclopentanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709059
3-(Trifluoromethyl)-1-(3,4,4-trimethylpentanoyl)pyrrolidine-3-carboxylic acid
CID 63834108
3-Propyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
CID 65710686
1-(2,2,3,3-Tetramethylcyclopropanecarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66477222

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid (CID 72925981) is (3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@H]1C1CC1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QDORBNFPJKQKDC-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H16F3NO3/c13-12(14,15)4-3-10(17)16-5-8(7-1-2-7)9(6-16)11(18)19/h7-9H,1-6H2,(H,18,19)/t8-,9+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72925981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).