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

C12H17F3N2O3 — CID 122004888

IUPAC(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CC(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C1
InChIInChI=1S/C12H17F3N2O3/c1-6-2-7(3-6)16-11(20)17-4-8(10(18)19)9(5-17)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,20)(H,18,19)/t6?,7?,8-,9-/m1/s1
InChIKeyFLPYIUAJUYIYET-GEPGNKONSA-N
MW294.27 g/mol
LogP1.69
Rot. Bonds2

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

(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122004888) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is (3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122004888
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CC(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C1
InChIInChI=1S/C12H17F3N2O3/c1-6-2-7(3-6)16-11(20)17-4-8(10(18)19)9(5-17)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,20)(H,18,19)/t6?,7?,8-,9-/m1/s1
InChIKeyFLPYIUAJUYIYET-GEPGNKONSA-N
XLogP1.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[(3-fluorocyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014344
(3S,4S)-1-[(3-methoxycyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011425
(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-(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
5-methyl-1-[(3-methylcyclobutyl)carbamoyl]piperidine-3-carboxylic acid
CID 122123028
(3S,4S)-4-(trifluoromethyl)-1-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122012930
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122007765
(3S,4S)-1-[[4-(methylsulfanylmethyl)phenyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014110

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122004888) is (3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC1CC(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C1.
What is the InChIKey of (3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FLPYIUAJUYIYET-GEPGNKONSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-6-2-7(3-6)16-11(20)17-4-8(10(18)19)9(5-17)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,20)(H,18,19)/t6?,7?,8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 1.69, 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-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).