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

C14H16ClF3N2O5 — CID 120954344

IUPAC(3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(CCOc2ccc([N+](=O)[O-])cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H15F3N2O5.ClH/c15-14(16,17)12-8-18(7-11(12)13(20)21)5-6-24-10-3-1-9(2-4-10)19(22)23;/h1-4,11-12H,5-8H2,(H,20,21);1H/t11-,12-;/m1./s1
InChIKeyMLKYFJOOMWPELQ-MNMPKAIFSA-N
MW384.74 g/mol
LogP2.59
Rot. Bonds6

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

(3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120954344) has the molecular formula C14H16ClF3N2O5 and a molecular weight of 384.74 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120954344
Molecular FormulaC14H16ClF3N2O5
Molecular Weight384.74 g/mol
Exact Mass384.07
IUPAC Name(3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(CCOc2ccc([N+](=O)[O-])cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H15F3N2O5.ClH/c15-14(16,17)12-8-18(7-11(12)13(20)21)5-6-24-10-3-1-9(2-4-10)19(22)23;/h1-4,11-12H,5-8H2,(H,20,21);1H/t11-,12-;/m1./s1
InChIKeyMLKYFJOOMWPELQ-MNMPKAIFSA-N
XLogP2.59
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-[2-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954657
(3S,4S)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954180
(3S,4S)-1-[2-(2-acetylphenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954142
(3S,4S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953724
(3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680654
(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 98534348
1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720877
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
(4aR,7aS)-6-[2-[4-[2-(4-nitrophenyl)ethynyl]phenoxy]ethyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
CID 129051471
1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine
CID 122133037
(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045551
(3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950694

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120954344) is (3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CN(CCOc2ccc([N+](=O)[O-])cc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is MLKYFJOOMWPELQ-MNMPKAIFSA-N. The full InChI is InChI=1S/C14H15F3N2O5.ClH/c15-14(16,17)12-8-18(7-11(12)13(20)21)5-6-24-10-3-1-9(2-4-10)19(22)23;/h1-4,11-12H,5-8H2,(H,20,21);1H/t11-,12-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 384.74 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120954344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).