1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C12H21FN4O — CID 142202053

IUPAC1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(CCN)CNCC(=O)N1CC(F)CC1C#N
InChIInChI=1S/C12H21FN4O/c1-9(2-3-14)6-16-7-12(18)17-8-10(13)4-11(17)5-15/h9-11,16H,2-4,6-8,14H2,1H3
InChIKeyUAJWOJLWNIKLSW-UHFFFAOYSA-N
MW256.32 g/mol
LogP0.02
Rot. Bonds6

About 1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 142202053) has the molecular formula C12H21FN4O and a molecular weight of 256.32 g/mol. Its IUPAC name is 1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID142202053
Molecular FormulaC12H21FN4O
Molecular Weight256.32 g/mol
Exact Mass256.17
IUPAC Name1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(CCN)CNCC(=O)N1CC(F)CC1C#N
InChIInChI=1S/C12H21FN4O/c1-9(2-3-14)6-16-7-12(18)17-8-10(13)4-11(17)5-15/h9-11,16H,2-4,6-8,14H2,1H3
InChIKeyUAJWOJLWNIKLSW-UHFFFAOYSA-N
XLogP0.02
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 142202053) is 1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CC(CCN)CNCC(=O)N1CC(F)CC1C#N.
What is the InChIKey of 1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is UAJWOJLWNIKLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4O/c1-9(2-3-14)6-16-7-12(18)17-8-10(13)4-11(17)5-15/h9-11,16H,2-4,6-8,14H2,1H3.
What are the key properties of 1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 256.32 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-amino-2-methylbutyl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 142202053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).