(3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H13F3N2O4 — CID 125427217

IUPAC(3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@]1(C(F)(F)F)CNC[C@H]1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)12(11(19)20)7-17-6-9(12)5-8-3-1-2-4-10(8)18(21)22/h1-4,9,17H,5-7H2,(H,19,20)/t9-,12-/m1/s1
InChIKeyUMAXTDOBQCCRIA-BXKDBHETSA-N
MW318.25 g/mol
LogP1.99
Rot. Bonds4

About (3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 125427217) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is (3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID125427217
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name(3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@]1(C(F)(F)F)CNC[C@H]1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)12(11(19)20)7-17-6-9(12)5-8-3-1-2-4-10(8)18(21)22/h1-4,9,17H,5-7H2,(H,19,20)/t9-,12-/m1/s1
InChIKeyUMAXTDOBQCCRIA-BXKDBHETSA-N
XLogP1.99
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398238
(2S,3S)-3-fluoro-2-[(2-nitrophenyl)methyl]azetidine
CID 125464520
N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006596
1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 66025957
1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 67027571
2,2,3,3-tetrafluoro-N-[(2-nitrophenyl)methyl]propanamide
CID 103732939
fluoro 2-(2-nitrophenyl)acetate
CID 174655979
(2-nitrophenyl)methylcarbamic acid
CID 18621803
N-methyl-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119723179
1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid
CID 65194906
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
3-[(2-nitrophenyl)methylsulfinylmethyl]azetidine
CID 81197195

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 125427217) is (3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@]1(C(F)(F)F)CNC[C@H]1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UMAXTDOBQCCRIA-BXKDBHETSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c14-13(15,16)12(11(19)20)7-17-6-9(12)5-8-3-1-2-4-10(8)18(21)22/h1-4,9,17H,5-7H2,(H,19,20)/t9-,12-/m1/s1.
What are the key properties of (3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(2-nitrophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125427217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).