cyanomethyl (2S)-2-benzamidopropanoate

C12H12N2O3 — CID 7571811

IUPACcyanomethyl (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCC#N
InChIInChI=1S/C12H12N2O3/c1-9(12(16)17-8-7-13)14-11(15)10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyPWCDDQPGYUKJMJ-VIFPVBQESA-N
MW232.24 g/mol
LogP0.87
Rot. Bonds4

About cyanomethyl (2S)-2-benzamidopropanoate

cyanomethyl (2S)-2-benzamidopropanoate (PubChem CID 7571811) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is cyanomethyl (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-benzamidopropanoate
PubChem CID7571811
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namecyanomethyl (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCC#N
InChIInChI=1S/C12H12N2O3/c1-9(12(16)17-8-7-13)14-11(15)10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyPWCDDQPGYUKJMJ-VIFPVBQESA-N
XLogP0.87
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-benzamidopropanoate?
The IUPAC name of cyanomethyl (2S)-2-benzamidopropanoate (CID 7571811) is cyanomethyl (2S)-2-benzamidopropanoate.
What is the SMILES notation for cyanomethyl (2S)-2-benzamidopropanoate?
The canonical SMILES for cyanomethyl (2S)-2-benzamidopropanoate is C[C@H](NC(=O)c1ccccc1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (2S)-2-benzamidopropanoate?
The InChIKey is PWCDDQPGYUKJMJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N2O3/c1-9(12(16)17-8-7-13)14-11(15)10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-benzamidopropanoate?
cyanomethyl (2S)-2-benzamidopropanoate has a molecular weight of 232.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-benzamidopropanoate is sourced from PubChem (CID 7571811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).