(2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C13H14F3N3O3 — CID 95625612

IUPAC(2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)8-17-12(20)11-6-3-7-18(11)9-4-1-2-5-10(9)19(21)22/h1-2,4-5,11H,3,6-8H2,(H,17,20)/t11-/m1/s1
InChIKeyHAQNNIFWQUSTCG-LLVKDONJSA-N
MW317.27 g/mol
LogP2.24
Rot. Bonds4

About (2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 95625612) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is (2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID95625612
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name(2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCN1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)8-17-12(20)11-6-3-7-18(11)9-4-1-2-5-10(9)19(21)22/h1-2,4-5,11H,3,6-8H2,(H,17,20)/t11-/m1/s1
InChIKeyHAQNNIFWQUSTCG-LLVKDONJSA-N
XLogP2.24
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
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

(2R)-1-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 95302854
morpholin-4-yl-[1-(2-nitrophenyl)pyrrolidin-2-yl]methanone
CID 56789582
1-(3-fluoro-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326877
1-[2-(4-nitrophenyl)ethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 47070656
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490
(2S)-1-[(1S)-2,3-dihydro-1H-indene-1-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 95299874
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55627807
N-cyclopropyl-1-[2-(2-nitrophenyl)acetyl]pyrrolidine-2-carboxamide
CID 86924380
1-(3-methylsulfonyl-2-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133414224
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973
N-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 52707327
1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 95625612) is (2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is HAQNNIFWQUSTCG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c14-13(15,16)8-17-12(20)11-6-3-7-18(11)9-4-1-2-5-10(9)19(21)22/h1-2,4-5,11H,3,6-8H2,(H,17,20)/t11-/m1/s1.
What are the key properties of (2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 317.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95625612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).