ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C15H23N3O5 — CID 97335627

About ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 97335627) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 97335627
• Molecular Formula: C15H23N3O5
• Molecular Weight: 325.37 g/mol
• Exact Mass: 325.16
• IUPAC Name: ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)N[C@@H](CCOC)C(N)=O)c1C
• InChI: InChI=1S/C15H23N3O5/c1-5-23-15(21)11-8(2)12(17-9(11)3)14(20)18-10(13(16)19)6-7-22-4/h10,17H,5-7H2,1-4H3,(H2,16,19)(H,18,20)/t10-/m0/s1
• InChIKey: SLFKYKVQSFBAIB-JTQLQIEISA-N
• XLogP: 0.43
• TPSA: 123.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.37
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 97335627) is ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N[C@@H](CCOC)C(N)=O)c1C.

What is the InChIKey of ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is SLFKYKVQSFBAIB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23N3O5/c1-5-23-15(21)11-8(2)12(17-9(11)3)14(20)18-10(13(16)19)6-7-22-4/h10,17H,5-7H2,1-4H3,(H2,16,19)(H,18,20)/t10-/m0/s1.

What are the key properties of ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 97335627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).