(3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C14H24ClF3N2O4 — CID 120953663

IUPAC(3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCCCOCCNC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C14H23F3N2O4.ClH/c1-2-3-5-23-6-4-18-12(20)9-19-7-10(13(21)22)11(8-19)14(15,16)17;/h10-11H,2-9H2,1H3,(H,18,20)(H,21,22);1H/t10-,11-;/m1./s1
InChIKeyNRDAJHUSLXBDBS-NDXYWBNTSA-N
MW376.80 g/mol
LogP1.54
Rot. Bonds9

About (3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120953663) has the molecular formula C14H24ClF3N2O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120953663
Molecular FormulaC14H24ClF3N2O4
Molecular Weight376.80 g/mol
Exact Mass376.14
IUPAC Name(3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCCCCOCCNC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C14H23F3N2O4.ClH/c1-2-3-5-23-6-4-18-12(20)9-19-7-10(13(21)22)11(8-19)14(15,16)17;/h10-11H,2-9H2,1H3,(H,18,20)(H,21,22);1H/t10-,11-;/m1./s1
InChIKeyNRDAJHUSLXBDBS-NDXYWBNTSA-N
XLogP1.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 51.54
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

(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953886
(3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953850
(3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954433
1-[2-(butylamino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720004
(3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954555
(3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953724
(3S,4S)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953717
(3S,4S)-1-[2-(2-ethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954144
(3S,4S)-1-(2-pentoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950347
(3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954430
2-(2-butoxyethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 61171060
(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954423

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120953663) is (3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is CCCCOCCNC(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is NRDAJHUSLXBDBS-NDXYWBNTSA-N. The full InChI is InChI=1S/C14H23F3N2O4.ClH/c1-2-3-5-23-6-4-18-12(20)9-19-7-10(13(21)22)11(8-19)14(15,16)17;/h10-11H,2-9H2,1H3,(H,18,20)(H,21,22);1H/t10-,11-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 376.80 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120953663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).