4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate

C15H22N2O6 — CID 126492448

IUPAC4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCNC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C15H22N2O6/c1-11(18)17-9-3-5-12(17)15(21)16-8-4-10-23-14(20)7-6-13(19)22-2/h6-7,12H,3-5,8-10H2,1-2H3,(H,16,21)/b7-6+/t12-/m0/s1
InChIKeyITDKYYPRPDNGDM-SYTKJHMZSA-N
MW326.35 g/mol
LogP-0.22
Rot. Bonds7

About 4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 126492448) has the molecular formula C15H22N2O6 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID126492448
Molecular FormulaC15H22N2O6
Molecular Weight326.35 g/mol
Exact Mass326.15
IUPAC Name4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCNC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C15H22N2O6/c1-11(18)17-9-3-5-12(17)15(21)16-8-4-10-23-14(20)7-6-13(19)22-2/h6-7,12H,3-5,8-10H2,1-2H3,(H,16,21)/b7-6+/t12-/m0/s1
InChIKeyITDKYYPRPDNGDM-SYTKJHMZSA-N
XLogP-0.22
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate (CID 126492448) is 4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCCNC(=O)[C@@H]1CCCN1C(C)=O.
What is the InChIKey of 4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is ITDKYYPRPDNGDM-SYTKJHMZSA-N. The full InChI is InChI=1S/C15H22N2O6/c1-11(18)17-9-3-5-12(17)15(21)16-8-4-10-23-14(20)7-6-13(19)22-2/h6-7,12H,3-5,8-10H2,1-2H3,(H,16,21)/b7-6+/t12-/m0/s1.
What are the key properties of 4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 326.35 g/mol, XLogP of -0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 126492448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).