4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

C15H21NO7 — CID 122482194

IUPAC4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)C(C)C)C1
InChIInChI=1S/C15H21NO7/c1-9(2)14(19)16-8-10(7-11(16)15(20)22-4)23-13(18)6-5-12(17)21-3/h5-6,9-11H,7-8H2,1-4H3/b6-5+/t10-,11+/m1/s1
InChIKeyBSGDPWDFBQXGQU-PVTPVBHGSA-N
MW327.33 g/mol
LogP0.06
Rot. Bonds5

About 4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122482194) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122482194
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)C(C)C)C1
InChIInChI=1S/C15H21NO7/c1-9(2)14(19)16-8-10(7-11(16)15(20)22-4)23-13(18)6-5-12(17)21-3/h5-6,9-11H,7-8H2,1-4H3/b6-5+/t10-,11+/m1/s1
InChIKeyBSGDPWDFBQXGQU-PVTPVBHGSA-N
XLogP0.06
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate (CID 122482194) is 4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)C(C)C)C1.
What is the InChIKey of 4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is BSGDPWDFBQXGQU-PVTPVBHGSA-N. The full InChI is InChI=1S/C15H21NO7/c1-9(2)14(19)16-8-10(7-11(16)15(20)22-4)23-13(18)6-5-12(17)21-3/h5-6,9-11H,7-8H2,1-4H3/b6-5+/t10-,11+/m1/s1.
What are the key properties of 4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 327.33 g/mol, XLogP of 0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R,5S)-5-methoxycarbonyl-1-(2-methylpropanoyl)pyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122482194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).