[(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid

C9H14Cl3N3O3 — CID 139385098

IUPAC[(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid
SMILESCC(=O)N1C[C@@H](N)[C@@H](N(CC(Cl)(Cl)Cl)C(=O)O)C1
InChIInChI=1S/C9H14Cl3N3O3/c1-5(16)14-2-6(13)7(3-14)15(8(17)18)4-9(10,11)12/h6-7H,2-4,13H2,1H3,(H,17,18)/t6-,7+/m1/s1
InChIKeyRCPMDZSDEJLLHD-RQJHMYQMSA-N
MW318.59 g/mol
LogP0.89
Rot. Bonds2

About [(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid

[(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid (PubChem CID 139385098) has the molecular formula C9H14Cl3N3O3 and a molecular weight of 318.59 g/mol. Its IUPAC name is [(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid
PubChem CID139385098
Molecular FormulaC9H14Cl3N3O3
Molecular Weight318.59 g/mol
Exact Mass317.01
IUPAC Name[(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid
SMILESCC(=O)N1C[C@@H](N)[C@@H](N(CC(Cl)(Cl)Cl)C(=O)O)C1
InChIInChI=1S/C9H14Cl3N3O3/c1-5(16)14-2-6(13)7(3-14)15(8(17)18)4-9(10,11)12/h6-7H,2-4,13H2,1H3,(H,17,18)/t6-,7+/m1/s1
InChIKeyRCPMDZSDEJLLHD-RQJHMYQMSA-N
XLogP0.89
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.59
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-4-(bromomethyl)pyrrolidin-1-yl]ethanone
CID 130952262
1-(3-amino-4-methylpyrrolidin-1-yl)ethanone
CID 82594406
1-acetyl-5-aminopiperidine-3-carboxylic acid
CID 83989133
1-[3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]ethanone
CID 130768808
1-[(3R,4S)-3-(aminomethyl)-4-prop-2-enylpyrrolidin-1-yl]ethanone
CID 161162625
(3R,4R)-3,4-diaminopyrrolidine-1-carboxylic acid
CID 134211031
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
ethane;1-(3-methylazetidin-1-yl)ethanone
CID 143998304
1-(3-fluoroazetidin-1-yl)ethanone
CID 89181336
1-[3-(fluoromethyl)azetidin-1-yl]ethanone
CID 121188787
1-[3-(3-methylhexan-3-yl)azetidin-1-yl]ethanone
CID 134468830
1-[3-(2-amino-1-hydroxyethyl)azetidin-1-yl]ethanone
CID 115006765

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid?
The IUPAC name of [(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid (CID 139385098) is [(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid.
What is the SMILES notation for [(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid?
The canonical SMILES for [(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid is CC(=O)N1C[C@@H](N)[C@@H](N(CC(Cl)(Cl)Cl)C(=O)O)C1.
What is the InChIKey of [(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid?
The InChIKey is RCPMDZSDEJLLHD-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14Cl3N3O3/c1-5(16)14-2-6(13)7(3-14)15(8(17)18)4-9(10,11)12/h6-7H,2-4,13H2,1H3,(H,17,18)/t6-,7+/m1/s1.
What are the key properties of [(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid?
[(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid has a molecular weight of 318.59 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-acetyl-4-aminopyrrolidin-3-yl]-(2,2,2-trichloroethyl)carbamic acid is sourced from PubChem (CID 139385098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).