(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile

C12H21N3O — CID 10242702

IUPAC(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile
SMILESCC(C)C[C@H](N)C(=O)N1[C@H](C#N)CC[C@@H]1C
InChIInChI=1S/C12H21N3O/c1-8(2)6-11(14)12(16)15-9(3)4-5-10(15)7-13/h8-11H,4-6,14H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyXAPWGIWPMYCPRT-DCAQKATOSA-N
MW223.32 g/mol
LogP1.26
Rot. Bonds3

About (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile

(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile (PubChem CID 10242702) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile
PubChem CID10242702
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile
SMILESCC(C)C[C@H](N)C(=O)N1[C@H](C#N)CC[C@@H]1C
InChIInChI=1S/C12H21N3O/c1-8(2)6-11(14)12(16)15-9(3)4-5-10(15)7-13/h8-11H,4-6,14H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyXAPWGIWPMYCPRT-DCAQKATOSA-N
XLogP1.26
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile (CID 10242702) is (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile is CC(C)C[C@H](N)C(=O)N1[C@H](C#N)CC[C@@H]1C.
What is the InChIKey of (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile?
The InChIKey is XAPWGIWPMYCPRT-DCAQKATOSA-N. The full InChI is InChI=1S/C12H21N3O/c1-8(2)6-11(14)12(16)15-9(3)4-5-10(15)7-13/h8-11H,4-6,14H2,1-3H3/t9-,10-,11-/m0/s1.
What are the key properties of (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile?
(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile has a molecular weight of 223.32 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10242702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).