(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

C12H10F3N2O4- — CID 7200490

IUPAC(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@H]1CCCN1c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)7-3-4-8(10(6-7)17(20)21)16-5-1-2-9(16)11(18)19/h3-4,6,9H,1-2,5H2,(H,18,19)/p-1/t9-/m1/s1
InChIKeyHCNDRCXDWXUIPG-SECBINFHSA-M
MW303.22 g/mol
LogP1.33
Rot. Bonds3

About (2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (PubChem CID 7200490) has the molecular formula C12H10F3N2O4- and a molecular weight of 303.22 g/mol. Its IUPAC name is (2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
PubChem CID7200490
Molecular FormulaC12H10F3N2O4-
Molecular Weight303.22 g/mol
Exact Mass303.06
IUPAC Name(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@H]1CCCN1c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)7-3-4-8(10(6-7)17(20)21)16-5-1-2-9(16)11(18)19/h3-4,6,9H,1-2,5H2,(H,18,19)/p-1/t9-/m1/s1
InChIKeyHCNDRCXDWXUIPG-SECBINFHSA-M
XLogP1.33
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
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

ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58180861
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133279907
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
N-cyclohexyl-N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55334595
1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole
CID 133336647
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
2-[methyl-[1-[2-nitro-4-(trifluoromethyl)phenyl]azepan-4-yl]amino]acetic acid
CID 122062406
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (CID 7200490) is (2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is O=C([O-])[C@H]1CCCN1c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is HCNDRCXDWXUIPG-SECBINFHSA-M. The full InChI is InChI=1S/C12H11F3N2O4/c13-12(14,15)7-3-4-8(10(6-7)17(20)21)16-5-1-2-9(16)11(18)19/h3-4,6,9H,1-2,5H2,(H,18,19)/p-1/t9-/m1/s1.
What are the key properties of (2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 303.22 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 7200490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).