(3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H23F3N2O3 — CID 120954175

IUPAC(3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCCNC(=O)C(C)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H23F3N2O3/c1-3-4-5-6-18-12(20)9(2)19-7-10(13(21)22)11(8-19)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,18,20)(H,21,22)/t9?,10-,11-/m1/s1
InChIKeyFPTPEORKWSKTHO-FHZGLPGMSA-N
MW324.34 g/mol
LogP1.88
Rot. Bonds7

About (3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954175) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is (3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954175
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Name(3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCCNC(=O)C(C)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H23F3N2O3/c1-3-4-5-6-18-12(20)9(2)19-7-10(13(21)22)11(8-19)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,18,20)(H,21,22)/t9?,10-,11-/m1/s1
InChIKeyFPTPEORKWSKTHO-FHZGLPGMSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954175) is (3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCCCNC(=O)C(C)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FPTPEORKWSKTHO-FHZGLPGMSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-3-4-5-6-18-12(20)9(2)19-7-10(13(21)22)11(8-19)14(15,16)17/h9-11H,3-8H2,1-2H3,(H,18,20)(H,21,22)/t9?,10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-oxo-1-(pentylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).