(2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile

C16H20FN3O2 — CID 118712771

IUPAC(2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccc(C[C@@H](N)CC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C16H20FN3O2/c1-22-15-4-2-11(3-5-15)6-13(19)8-16(21)20-10-12(17)7-14(20)9-18/h2-5,12-14H,6-8,10,19H2,1H3/t12-,13+,14-/m0/s1
InChIKeyQZMWIHMQGILUBZ-MJBXVCDLSA-N
MW305.35 g/mol
LogP1.42
Rot. Bonds5

About (2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 118712771) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is (2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID118712771
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name(2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccc(C[C@@H](N)CC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C16H20FN3O2/c1-22-15-4-2-11(3-5-15)6-13(19)8-16(21)20-10-12(17)7-14(20)9-18/h2-5,12-14H,6-8,10,19H2,1H3/t12-,13+,14-/m0/s1
InChIKeyQZMWIHMQGILUBZ-MJBXVCDLSA-N
XLogP1.42
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712764
(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 142202104
(2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712772
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
(2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 12069344
(2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 58857934
(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10222332
(2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 171349502
(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785301
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 118712771) is (2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile is COc1ccc(C[C@@H](N)CC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1.
What is the InChIKey of (2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is QZMWIHMQGILUBZ-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-22-15-4-2-11(3-5-15)6-13(19)8-16(21)20-10-12(17)7-14(20)9-18/h2-5,12-14H,6-8,10,19H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of (2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 305.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 118712771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).