4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C16H19N3O5 — CID 7173029

IUPAC4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C16H19N3O5/c1-5-23-16(22)14-8(2)13(10(4)19-14)15(21)24-7-12(20)11(6-17)9(3)18/h11,18-19H,5,7H2,1-4H3/b18-9+/t11-/m0/s1
InChIKeyUCRXFFLKWNVGFC-KECVIQKOSA-N
MW333.34 g/mol
LogP1.71
Rot. Bonds7

About 4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7173029) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7173029
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C16H19N3O5/c1-5-23-16(22)14-8(2)13(10(4)19-14)15(21)24-7-12(20)11(6-17)9(3)18/h11,18-19H,5,7H2,1-4H3/b18-9+/t11-/m0/s1
InChIKeyUCRXFFLKWNVGFC-KECVIQKOSA-N
XLogP1.71
TPSA133.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 98431729
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
4-O-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3355222

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7173029) is 4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)c1c(C)[nH]c(C(=O)OCC)c1C.
What is the InChIKey of 4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is UCRXFFLKWNVGFC-KECVIQKOSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-5-23-16(22)14-8(2)13(10(4)19-14)15(21)24-7-12(20)11(6-17)9(3)18/h11,18-19H,5,7H2,1-4H3/b18-9+/t11-/m0/s1.
What are the key properties of 4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R)-3-cyano-4-imino-2-oxopentyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7173029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).