[nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid

C13H15F3N2O7S — CID 161270693

IUPAC[nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid
SMILESO=C(OC(c1ccccc1)[N+](=O)[O-])N1CCCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H14N2O4.CHF3O3S/c15-12(13-8-4-5-9-13)18-11(14(16)17)10-6-2-1-3-7-10;2-1(3,4)8(5,6)7/h1-3,6-7,11H,4-5,8-9H2;(H,5,6,7)
InChIKeyVDTUNMFPDDUQDT-UHFFFAOYSA-N
MW400.33 g/mol
LogP2.59
Rot. Bonds3

About [nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid

[nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid (PubChem CID 161270693) has the molecular formula C13H15F3N2O7S and a molecular weight of 400.33 g/mol. Its IUPAC name is [nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name[nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid
PubChem CID161270693
Molecular FormulaC13H15F3N2O7S
Molecular Weight400.33 g/mol
Exact Mass400.06
IUPAC Name[nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid
SMILESO=C(OC(c1ccccc1)[N+](=O)[O-])N1CCCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H14N2O4.CHF3O3S/c15-12(13-8-4-5-9-13)18-11(14(16)17)10-6-2-1-3-7-10;2-1(3,4)8(5,6)7/h1-3,6-7,11H,4-5,8-9H2;(H,5,6,7)
InChIKeyVDTUNMFPDDUQDT-UHFFFAOYSA-N
XLogP2.59
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid 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

(3,3,3-trifluoro-2-phenylpropyl) piperidine-1-carboxylate
CID 156905517
[nitro(phenyl)methyl] benzoate
CID 87645389
O-[nitro(phenyl)methyl]hydroxylamine
CID 18508857
(2,2-difluoro-3-oxo-1-phenyl-3-pyrrolidin-1-ylpropyl) acetate
CID 86073329
[nitro(phenyl)methyl] prop-2-enyl carbonate
CID 87148469
(1-methoxy-2-phenylethyl) pyrrolidine-1-carboxylate
CID 151786501
(1,1,1-trifluoro-3-oxobutan-2-yl) 4-(benzenesulfonyl)piperazine-1-carboxylate
CID 126691027
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
2,2,2-trifluoro-N-(3-oxo-1-phenyl-3-piperidin-1-ylpropyl)acetamide
CID 51063364
[(1R)-1-benzoyloxypropyl] piperidine-1-carboxylate
CID 175255593
2-(2-nitrophenyl)sulfonyl-1,3-dipyrrolidin-1-ylpropane-1,3-dione
CID 15142116
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574

Frequently Asked Questions

What is the IUPAC name of [nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid?
The IUPAC name of [nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid (CID 161270693) is [nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid.
What is the SMILES notation for [nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid?
The canonical SMILES for [nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid is O=C(OC(c1ccccc1)[N+](=O)[O-])N1CCCC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of [nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid?
The InChIKey is VDTUNMFPDDUQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4.CHF3O3S/c15-12(13-8-4-5-9-13)18-11(14(16)17)10-6-2-1-3-7-10;2-1(3,4)8(5,6)7/h1-3,6-7,11H,4-5,8-9H2;(H,5,6,7).
What are the key properties of [nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid?
[nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid has a molecular weight of 400.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [nitro(phenyl)methyl] pyrrolidine-1-carboxylate;trifluoromethanesulfonic acid is sourced from PubChem (CID 161270693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).