(3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H15F4N3O4 — CID 122007390

IUPAC(3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCCOc2ncccc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H15F4N3O4/c15-10-2-1-3-19-11(10)25-5-4-20-13(24)21-6-8(12(22)23)9(7-21)14(16,17)18/h1-3,8-9H,4-7H2,(H,20,24)(H,22,23)/t8-,9-/m1/s1
InChIKeyUUBKCRSATLLVMW-RKDXNWHRSA-N
MW365.28 g/mol
LogP1.50
Rot. Bonds5

About (3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122007390) has the molecular formula C14H15F4N3O4 and a molecular weight of 365.28 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122007390
Molecular FormulaC14H15F4N3O4
Molecular Weight365.28 g/mol
Exact Mass365.10
IUPAC Name(3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCCOc2ncccc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H15F4N3O4/c15-10-2-1-3-19-11(10)25-5-4-20-13(24)21-6-8(12(22)23)9(7-21)14(16,17)18/h1-3,8-9H,4-7H2,(H,20,24)(H,22,23)/t8-,9-/m1/s1
InChIKeyUUBKCRSATLLVMW-RKDXNWHRSA-N
XLogP1.50
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 124887194
(3S,4S)-1-[3-(3-methoxyphenoxy)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003015
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120697842
(3S,4S)-1-(2-benzylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002692
(3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002596
4-methyl-1-(2-phenoxyethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721310
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
3-[[3-[(3-fluoro-2-pyridinyl)oxy]piperidine-1-carbonyl]amino]propanoic acid
CID 122018323
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
(3S,4S)-1-[(2,4-dimethyl-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093187
(3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014093

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122007390) is (3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NCCOc2ncccc2F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UUBKCRSATLLVMW-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H15F4N3O4/c15-10-2-1-3-19-11(10)25-5-4-20-13(24)21-6-8(12(22)23)9(7-21)14(16,17)18/h1-3,8-9H,4-7H2,(H,20,24)(H,22,23)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 365.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[(3-fluoro-2-pyridinyl)oxy]ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122007390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).