(3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H18F3N3O5 — CID 120950694

IUPAC(3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H18F3N3O5/c17-16(18,19)13-9-21(8-12(13)15(24)25)14(23)2-1-7-20-10-3-5-11(6-4-10)22(26)27/h3-6,12-13,20H,1-2,7-9H2,(H,24,25)/t12-,13-/m1/s1
InChIKeyXIRCRKHQHZKLBC-CHWSQXEVSA-N
MW389.33 g/mol
LogP2.51
Rot. Bonds7

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

(3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950694) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is (3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950694
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Name(3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H18F3N3O5/c17-16(18,19)13-9-21(8-12(13)15(24)25)14(23)2-1-7-20-10-3-5-11(6-4-10)22(26)27/h3-6,12-13,20H,1-2,7-9H2,(H,24,25)/t12-,13-/m1/s1
InChIKeyXIRCRKHQHZKLBC-CHWSQXEVSA-N
XLogP2.51
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
CID 119412131
4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid
CID 119251285
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119417254
1-(2-methylpiperazin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119472449
1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one
CID 24669459
(3S,4S)-1-[3-(2-nitrophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951370
1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 56786192
5-(4-nitroanilino)pentanoic acid
CID 28972234
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 31370271
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51653150
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 60605793

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950694) is (3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCCNc2ccc([N+](=O)[O-])cc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XIRCRKHQHZKLBC-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H18F3N3O5/c17-16(18,19)13-9-21(8-12(13)15(24)25)14(23)2-1-7-20-10-3-5-11(6-4-10)22(26)27/h3-6,12-13,20H,1-2,7-9H2,(H,24,25)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 389.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).