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

C10H14ClF6NO3 — CID 120953724

IUPAC(3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(CCOCC(F)(F)F)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H13F6NO3.ClH/c11-9(12,13)5-20-2-1-17-3-6(8(18)19)7(4-17)10(14,15)16;/h6-7H,1-5H2,(H,18,19);1H/t6-,7-;/m1./s1
InChIKeyXARPAPLWXZIXBY-ZJLYAJKPSA-N
MW345.67 g/mol
LogP2.18
Rot. Bonds5

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

(3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120953724) has the molecular formula C10H14ClF6NO3 and a molecular weight of 345.67 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120953724
Molecular FormulaC10H14ClF6NO3
Molecular Weight345.67 g/mol
Exact Mass345.06
IUPAC Name(3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(CCOCC(F)(F)F)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H13F6NO3.ClH/c11-9(12,13)5-20-2-1-17-3-6(8(18)19)7(4-17)10(14,15)16;/h6-7H,1-5H2,(H,18,19);1H/t6-,7-;/m1./s1
InChIKeyXARPAPLWXZIXBY-ZJLYAJKPSA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954338
(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953886
(3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954344
(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954142
(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954657
(3S,4S)-1-[2-(2-butoxyethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953663
2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid
CID 154798319
(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954258
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4S)-1-[3-(4-fluoroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953916
3-chloro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine
CID 63387608
(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953999

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120953724) is (3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CN(CCOCC(F)(F)F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is XARPAPLWXZIXBY-ZJLYAJKPSA-N. The full InChI is InChI=1S/C10H13F6NO3.ClH/c11-9(12,13)5-20-2-1-17-3-6(8(18)19)7(4-17)10(14,15)16;/h6-7H,1-5H2,(H,18,19);1H/t6-,7-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 345.67 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120953724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).