dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate

C14H15NO7 — CID 132580484

IUPACdimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1c2cccn2C(=O)[C@H]1C(=O)OC
InChIInChI=1S/C14H15NO7/c1-20-12(17)9-8(7-5-4-6-15(7)11(9)16)10(13(18)21-2)14(19)22-3/h4-6,8-10H,1-3H3/t8-,9+/m1/s1
InChIKeyZRMATZFZWSQFHT-BDAKNGLRSA-N
MW309.27 g/mol
LogP-0.02
Rot. Bonds4

About dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate

dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate (PubChem CID 132580484) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate
PubChem CID132580484
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Namedimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1c2cccn2C(=O)[C@H]1C(=O)OC
InChIInChI=1S/C14H15NO7/c1-20-12(17)9-8(7-5-4-6-15(7)11(9)16)10(13(18)21-2)14(19)22-3/h4-6,8-10H,1-3H3/t8-,9+/m1/s1
InChIKeyZRMATZFZWSQFHT-BDAKNGLRSA-N
XLogP-0.02
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate (CID 132580484) is dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1c2cccn2C(=O)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate?
The InChIKey is ZRMATZFZWSQFHT-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H15NO7/c1-20-12(17)9-8(7-5-4-6-15(7)11(9)16)10(13(18)21-2)14(19)22-3/h4-6,8-10H,1-3H3/t8-,9+/m1/s1.
What are the key properties of dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate?
dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate has a molecular weight of 309.27 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,2S)-2-methoxycarbonyl-3-oxo-1,2-dihydropyrrolizin-1-yl]propanedioate is sourced from PubChem (CID 132580484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).