(2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile

C15H16N4O — CID 72697207

IUPAC(2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile
SMILESN#Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIInChI=1S/C15H16N4O/c16-9-12-5-3-11(4-6-12)8-14(18)15(20)19-7-1-2-13(19)10-17/h3-6,13-14H,1-2,7-8,18H2/t13-,14-/m0/s1
InChIKeyAYKSOEXCVFOICI-KBPBESRZSA-N
MW268.32 g/mol
LogP0.94
Rot. Bonds3

About (2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 72697207) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile
PubChem CID72697207
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile
SMILESN#Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIInChI=1S/C15H16N4O/c16-9-12-5-3-11(4-6-12)8-14(18)15(20)19-7-1-2-13(19)10-17/h3-6,13-14H,1-2,7-8,18H2/t13-,14-/m0/s1
InChIKeyAYKSOEXCVFOICI-KBPBESRZSA-N
XLogP0.94
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile (CID 72697207) is (2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile is N#Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is AYKSOEXCVFOICI-KBPBESRZSA-N. The full InChI is InChI=1S/C15H16N4O/c16-9-12-5-3-11(4-6-12)8-14(18)15(20)19-7-1-2-13(19)10-17/h3-6,13-14H,1-2,7-8,18H2/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 72697207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).