dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate

C14H19NO7 — CID 132580486

IUPACdimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1[C@H](C(=O)OC)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C14H19NO7/c1-20-12(17)9-8(7-5-4-6-15(7)11(9)16)10(13(18)21-2)14(19)22-3/h7-10H,4-6H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyZMDKPGYHGREXAI-YIZRAAEISA-N
MW313.31 g/mol
LogP-0.64
Rot. Bonds4

About dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate

dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate (PubChem CID 132580486) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate
PubChem CID132580486
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Namedimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1[C@H](C(=O)OC)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C14H19NO7/c1-20-12(17)9-8(7-5-4-6-15(7)11(9)16)10(13(18)21-2)14(19)22-3/h7-10H,4-6H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyZMDKPGYHGREXAI-YIZRAAEISA-N
XLogP-0.64
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

Pyrrolizin-1,7-dione-6-carboxylic acid, methyl(ester)
CID 558485
methyl 3-oxohexahydro-1H-pyrrolizine-2-carboxylate
CID 24975222
dimethyl 2-[(2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate
CID 134843448
dimethyl 2-[(2S,8R)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate
CID 134843449
hexyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 53734799
3-methylpentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 53815121
butyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 53958940
2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 54019999
pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 54458524
methyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)-3-methylbutanoate
CID 114239147
tert-butyl 2-(1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizin-1-yl)propanoate
CID 114239153
dimethyl 2-[(1S,2R,8R)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate
CID 132580487

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate (CID 132580486) is dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H]1[C@H](C(=O)OC)C(=O)N2CCC[C@@H]12.
What is the InChIKey of dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate?
The InChIKey is ZMDKPGYHGREXAI-YIZRAAEISA-N. The full InChI is InChI=1S/C14H19NO7/c1-20-12(17)9-8(7-5-4-6-15(7)11(9)16)10(13(18)21-2)14(19)22-3/h7-10H,4-6H2,1-3H3/t7-,8+,9-/m0/s1.
What are the key properties of dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate?
dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate has a molecular weight of 313.31 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,2S,8S)-2-methoxycarbonyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]propanedioate is sourced from PubChem (CID 132580486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).