(3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H16F4N2O3 — CID 122014344

IUPAC(3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NC2CCC(F)C2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H16F4N2O3/c13-6-1-2-7(3-6)17-11(21)18-4-8(10(19)20)9(5-18)12(14,15)16/h6-9H,1-5H2,(H,17,21)(H,19,20)/t6?,7?,8-,9-/m1/s1
InChIKeyUNEMPIOYASQPQR-GEPGNKONSA-N
MW312.26 g/mol
LogP1.78
Rot. Bonds2

About (3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122014344) has the molecular formula C12H16F4N2O3 and a molecular weight of 312.26 g/mol. Its IUPAC name is (3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122014344
Molecular FormulaC12H16F4N2O3
Molecular Weight312.26 g/mol
Exact Mass312.11
IUPAC Name(3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NC2CCC(F)C2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H16F4N2O3/c13-6-1-2-7(3-6)17-11(21)18-4-8(10(19)20)9(5-18)12(14,15)16/h6-9H,1-5H2,(H,17,21)(H,19,20)/t6?,7?,8-,9-/m1/s1
InChIKeyUNEMPIOYASQPQR-GEPGNKONSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004888
(3S,4S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003874
(3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011425
(3S,4S)-1-(oxan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122001084
(3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014555
(3S,4S)-1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011821
(3S,4S)-1-[(2,2-dimethylcyclohexyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006288
1-[(3-methylcyclopentyl)carbamoyl]azetidine-3-carboxylic acid
CID 114548926
(3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122007765
(3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122012930
(3S,4S)-1-(4-cyclohexylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002489
(3S,4S)-1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015779

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122014344) is (3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NC2CCC(F)C2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UNEMPIOYASQPQR-GEPGNKONSA-N. The full InChI is InChI=1S/C12H16F4N2O3/c13-6-1-2-7(3-6)17-11(21)18-4-8(10(19)20)9(5-18)12(14,15)16/h6-9H,1-5H2,(H,17,21)(H,19,20)/t6?,7?,8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 312.26 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).