(3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H18F3N3O5 — CID 120953906

IUPAC(3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)CCN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18F3N3O5/c1-9-12(3-2-4-13(9)22(26)27)20-14(23)5-6-21-7-10(15(24)25)11(8-21)16(17,18)19/h2-4,10-11H,5-8H2,1H3,(H,20,23)(H,24,25)/t10-,11-/m1/s1
InChIKeyVRFINXKQICSUTE-GHMZBOCLSA-N
MW389.33 g/mol
LogP2.43
Rot. Bonds6

About (3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953906) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953906
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Name(3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(NC(=O)CCN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18F3N3O5/c1-9-12(3-2-4-13(9)22(26)27)20-14(23)5-6-21-7-10(15(24)25)11(8-21)16(17,18)19/h2-4,10-11H,5-8H2,1H3,(H,20,23)(H,24,25)/t10-,11-/m1/s1
InChIKeyVRFINXKQICSUTE-GHMZBOCLSA-N
XLogP2.43
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953906) is (3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1c(NC(=O)CCN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of (3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VRFINXKQICSUTE-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H18F3N3O5/c1-9-12(3-2-4-13(9)22(26)27)20-14(23)5-6-21-7-10(15(24)25)11(8-21)16(17,18)19/h2-4,10-11H,5-8H2,1H3,(H,20,23)(H,24,25)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 389.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).