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

C11H18FN3O — CID 12069363

IUPAC(2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC[C@@H](C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C11H18FN3O/c1-3-7(2)10(14)11(16)15-6-8(12)4-9(15)5-13/h7-10H,3-4,6,14H2,1-2H3/t7-,8+,9+,10+/m1/s1
InChIKeyMJBNFAWLBDDEBY-KATARQTJSA-N
MW227.28 g/mol
LogP0.82
Rot. Bonds3

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

(2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 12069363) has the molecular formula C11H18FN3O and a molecular weight of 227.28 g/mol. Its IUPAC name is (2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID12069363
Molecular FormulaC11H18FN3O
Molecular Weight227.28 g/mol
Exact Mass227.14
IUPAC Name(2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC[C@@H](C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C11H18FN3O/c1-3-7(2)10(14)11(16)15-6-8(12)4-9(15)5-13/h7-10H,3-4,6,14H2,1-2H3/t7-,8+,9+,10+/m1/s1
InChIKeyMJBNFAWLBDDEBY-KATARQTJSA-N
XLogP0.82
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 12069363) is (2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC[C@@H](C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is MJBNFAWLBDDEBY-KATARQTJSA-N. The full InChI is InChI=1S/C11H18FN3O/c1-3-7(2)10(14)11(16)15-6-8(12)4-9(15)5-13/h7-10H,3-4,6,14H2,1-2H3/t7-,8+,9+,10+/m1/s1.
What are the key properties of (2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 227.28 g/mol, XLogP of 0.82, 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,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 12069363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).