(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H25F3N2O3 — CID 122004387

IUPAC(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCCCCC2CCCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H25F3N2O3/c17-16(18,19)13-10-21(9-12(13)14(22)23)15(24)20-8-4-3-7-11-5-1-2-6-11/h11-13H,1-10H2,(H,20,24)(H,22,23)/t12-,13-/m1/s1
InChIKeyXIYHYTNDLWNJTH-CHWSQXEVSA-N
MW350.38 g/mol
LogP3.25
Rot. Bonds6

About (3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122004387) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122004387
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Name(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCCCCC2CCCC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H25F3N2O3/c17-16(18,19)13-10-21(9-12(13)14(22)23)15(24)20-8-4-3-7-11-5-1-2-6-11/h11-13H,1-10H2,(H,20,24)(H,22,23)/t12-,13-/m1/s1
InChIKeyXIYHYTNDLWNJTH-CHWSQXEVSA-N
XLogP3.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-(4-cyclohexylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002489
(3S,4S)-1-(3-cyclohexylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950638
(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950466
1-(2-cyclopentylethylcarbamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63719557
(3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122013698
(3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002596
(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015300
(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002631
(3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014093
1-(3-cyclopentylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 106005313
(3S,4S)-1-[(1-ethylcyclopentyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006668
(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954258

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122004387) is (3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NCCCCC2CCCC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XIYHYTNDLWNJTH-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H25F3N2O3/c17-16(18,19)13-10-21(9-12(13)14(22)23)15(24)20-8-4-3-7-11-5-1-2-6-11/h11-13H,1-10H2,(H,20,24)(H,22,23)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).