[(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone

C14H18ClFN2O — CID 133126047

IUPAC[(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESCC(C)[C@@H]1CN(C(=O)c2ccc(F)cc2Cl)C[C@H]1N
InChIInChI=1S/C14H18ClFN2O/c1-8(2)11-6-18(7-13(11)17)14(19)10-4-3-9(16)5-12(10)15/h3-5,8,11,13H,6-7,17H2,1-2H3/t11-,13+/m0/s1
InChIKeyUTUUSQDKZYVPEV-WCQYABFASA-N
MW284.76 g/mol
LogP2.53
Rot. Bonds2

About [(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone

[(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 133126047) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID133126047
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name[(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESCC(C)[C@@H]1CN(C(=O)c2ccc(F)cc2Cl)C[C@H]1N
InChIInChI=1S/C14H18ClFN2O/c1-8(2)11-6-18(7-13(11)17)14(19)10-4-3-9(16)5-12(10)15/h3-5,8,11,13H,6-7,17H2,1-2H3/t11-,13+/m0/s1
InChIKeyUTUUSQDKZYVPEV-WCQYABFASA-N
XLogP2.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone with MolForge

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Related Compounds

(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-4-fluorophenyl)methanone
CID 120820405
(3S,4R)-1-(2-chloro-5-fluorobenzoyl)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
CID 72930712
[2-(1-aminoethyl)morpholin-4-yl]-(2-chloro-4-fluorophenyl)methanone;hydrochloride
CID 86780110
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate
CID 112733669
(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
CID 94413455
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119307835
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone (CID 133126047) is [(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone is CC(C)[C@@H]1CN(C(=O)c2ccc(F)cc2Cl)C[C@H]1N.
What is the InChIKey of [(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is UTUUSQDKZYVPEV-WCQYABFASA-N. The full InChI is InChI=1S/C14H18ClFN2O/c1-8(2)11-6-18(7-13(11)17)14(19)10-4-3-9(16)5-12(10)15/h3-5,8,11,13H,6-7,17H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
[(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 284.76 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 133126047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).