methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride

C13H14ClF3N2O5 — CID 126969482

IUPACmethyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CN1.Cl
InChIInChI=1S/C13H13F3N2O5.ClH/c1-22-12(19)9-5-8(6-17-9)23-11-3-2-7(13(14,15)16)4-10(11)18(20)21;/h2-4,8-9,17H,5-6H2,1H3;1H/t8-,9+;/m1./s1
InChIKeyQUBIBRRPDOVUGM-RJUBDTSPSA-N
MW370.71 g/mol
LogP2.32
Rot. Bonds4

About methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride

methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 126969482) has the molecular formula C13H14ClF3N2O5 and a molecular weight of 370.71 g/mol. Its IUPAC name is methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
PubChem CID126969482
Molecular FormulaC13H14ClF3N2O5
Molecular Weight370.71 g/mol
Exact Mass370.05
IUPAC Namemethyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CN1.Cl
InChIInChI=1S/C13H13F3N2O5.ClH/c1-22-12(19)9-5-8(6-17-9)23-11-3-2-7(13(14,15)16)4-10(11)18(20)21;/h2-4,8-9,17H,5-6H2,1H3;1H/t8-,9+;/m1./s1
InChIKeyQUBIBRRPDOVUGM-RJUBDTSPSA-N
XLogP2.32
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.71
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410464
methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969437
methyl 4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 53410543
methyl (2S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 45075597
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine
CID 82000897
methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate
CID 98006933
methyl 4-[2-fluoro-3-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 46739869
methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate
CID 45075630
methyl (2S,4S)-4-(2-chloro-4-methylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831381
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883
methyl (2S,4S)-4-(2-tert-butylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831459
methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 45075591

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride (CID 126969482) is methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C[C@@H](Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CN1.Cl.
What is the InChIKey of methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is QUBIBRRPDOVUGM-RJUBDTSPSA-N. The full InChI is InChI=1S/C13H13F3N2O5.ClH/c1-22-12(19)9-5-8(6-17-9)23-11-3-2-7(13(14,15)16)4-10(11)18(20)21;/h2-4,8-9,17H,5-6H2,1H3;1H/t8-,9+;/m1./s1.
What are the key properties of methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride?
methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 370.71 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 126969482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).