(2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile

C14H14Cl2FN3O — CID 171349502

IUPAC(2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2FN3O/c15-9-2-1-8(12(16)4-9)3-13(19)14(21)20-7-10(17)5-11(20)6-18/h1-2,4,10-11,13H,3,5,7,19H2/t10-,11-,13-/m0/s1
InChIKeyCABIQIKRULDONB-GVXVVHGQSA-N
MW330.19 g/mol
LogP2.33
Rot. Bonds3

About (2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 171349502) has the molecular formula C14H14Cl2FN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID171349502
Molecular FormulaC14H14Cl2FN3O
Molecular Weight330.19 g/mol
Exact Mass329.05
IUPAC Name(2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2FN3O/c15-9-2-1-8(12(16)4-9)3-13(19)14(21)20-7-10(17)5-11(20)6-18/h1-2,4,10-11,13H,3,5,7,19H2/t10-,11-,13-/m0/s1
InChIKeyCABIQIKRULDONB-GVXVVHGQSA-N
XLogP2.33
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712772
2-amino-3-(2,4-dichlorophenyl)-1-(3-propan-2-ylazetidin-1-yl)propan-1-one
CID 164907228
2-amino-1-[4-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-3-(2-methylpropyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69169129
N-[3-[2-amino-3-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]adamantane-1-carboxamide
CID 12002637
2-amino-3-(2,4-dichlorophenyl)-1-[4-(3,4-dichlorophenyl)piperazin-1-yl]propan-1-one
CID 69184296
2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate
CID 164907224
1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea
CID 69238165
2-chloro-3-(2,4-dichlorophenyl)propanoyl chloride
CID 21488826
2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 143900773
(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69237846
[(2R)-3-benzylsulfanyl-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 68535357
2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 69182106

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 171349502) is (2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is CABIQIKRULDONB-GVXVVHGQSA-N. The full InChI is InChI=1S/C14H14Cl2FN3O/c15-9-2-1-8(12(16)4-9)3-13(19)14(21)20-7-10(17)5-11(20)6-18/h1-2,4,10-11,13H,3,5,7,19H2/t10-,11-,13-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 330.19 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 171349502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).