(3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H18F3N3O5 — CID 122005269

IUPAC(3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18F3N3O5/c1-8-3-4-10(5-13(8)22(26)27)9(2)20-15(25)21-6-11(14(23)24)12(7-21)16(17,18)19/h3-5,9,11-12H,6-7H2,1-2H3,(H,20,25)(H,23,24)/t9?,11-,12-/m1/s1
InChIKeyMAVLCXKZCVFUJB-JZXPMDSESA-N
MW389.33 g/mol
LogP2.87
Rot. Bonds4

About (3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122005269) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is (3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122005269
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Name(3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18F3N3O5/c1-8-3-4-10(5-13(8)22(26)27)9(2)20-15(25)21-6-11(14(23)24)12(7-21)16(17,18)19/h3-5,9,11-12H,6-7H2,1-2H3,(H,20,25)(H,23,24)/t9?,11-,12-/m1/s1
InChIKeyMAVLCXKZCVFUJB-JZXPMDSESA-N
XLogP2.87
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
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

(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408
(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004591
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011688
(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015732
(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002631
(3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006794
(3S,4S)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004507
N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210240
(3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004427
3-amino-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenylpropanamide
CID 119819665
(3S,4S)-1-[[3-(difluoromethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078746

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122005269) is (3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccc(C(C)NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of (3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MAVLCXKZCVFUJB-JZXPMDSESA-N. The full InChI is InChI=1S/C16H18F3N3O5/c1-8-3-4-10(5-13(8)22(26)27)9(2)20-15(25)21-6-11(14(23)24)12(7-21)16(17,18)19/h3-5,9,11-12H,6-7H2,1-2H3,(H,20,25)(H,23,24)/t9?,11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 389.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122005269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).