(3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H11BrF3N3O4 — CID 122063764

IUPAC(3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1c([N+](=O)[O-])cnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1Br
InChIInChI=1S/C12H11BrF3N3O4/c1-5-8(19(22)23)2-17-10(9(5)13)18-3-6(11(20)21)7(4-18)12(14,15)16/h2,6-7H,3-4H2,1H3,(H,20,21)/t6-,7-/m1/s1
InChIKeySZZXMQZSHAQVOM-RNFRBKRXSA-N
MW398.14 g/mol
LogP2.76
Rot. Bonds3

About (3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063764) has the molecular formula C12H11BrF3N3O4 and a molecular weight of 398.14 g/mol. Its IUPAC name is (3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063764
Molecular FormulaC12H11BrF3N3O4
Molecular Weight398.14 g/mol
Exact Mass396.99
IUPAC Name(3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1c([N+](=O)[O-])cnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1Br
InChIInChI=1S/C12H11BrF3N3O4/c1-5-8(19(22)23)2-17-10(9(5)13)18-3-6(11(20)21)7(4-18)12(14,15)16/h2,6-7H,3-4H2,1H3,(H,20,21)/t6-,7-/m1/s1
InChIKeySZZXMQZSHAQVOM-RNFRBKRXSA-N
XLogP2.76
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.14
LogP ≤ 52.76
H-Bond Donors ≤ 51
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

4-Methyl-1-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
CID 172241744
Methyl 1-(3-fluoro-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 179041436
1-(3-Nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708187
1-(5-Nitro-2-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709271
Methyl 1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
CID 75427021
methyl (3S)-1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
CID 97321251
methyl (3R)-1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
CID 97321252
2-[(3-Bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104507488
2-[(3-Bromo-4-methyl-5-nitro-2-pyridinyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 104507494
3-[(3-Bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447
2-[(3-Bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
CID 107484078
2-[(3-Bromo-4-methyl-5-nitro-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484382

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063764) is (3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1c([N+](=O)[O-])cnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1Br.
What is the InChIKey of (3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SZZXMQZSHAQVOM-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H11BrF3N3O4/c1-5-8(19(22)23)2-17-10(9(5)13)18-3-6(11(20)21)7(4-18)12(14,15)16/h2,6-7H,3-4H2,1H3,(H,20,21)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 398.14 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).