methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate

C16H16ClN3O5 — CID 67230576

IUPACmethyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate
SMILESCOC(=O)CC(=O)C(Nn1cc(Cl)cc1C(=O)OC)c1ccccn1
InChIInChI=1S/C16H16ClN3O5/c1-24-14(22)8-13(21)15(11-5-3-4-6-18-11)19-20-9-10(17)7-12(20)16(23)25-2/h3-7,9,15,19H,8H2,1-2H3
InChIKeyWNLYYHWMBIAEOB-UHFFFAOYSA-N
MW365.77 g/mol
LogP1.74
Rot. Bonds7

About methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate

methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate (PubChem CID 67230576) has the molecular formula C16H16ClN3O5 and a molecular weight of 365.77 g/mol. Its IUPAC name is methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate
PubChem CID67230576
Molecular FormulaC16H16ClN3O5
Molecular Weight365.77 g/mol
Exact Mass365.08
IUPAC Namemethyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate
SMILESCOC(=O)CC(=O)C(Nn1cc(Cl)cc1C(=O)OC)c1ccccn1
InChIInChI=1S/C16H16ClN3O5/c1-24-14(22)8-13(21)15(11-5-3-4-6-18-11)19-20-9-10(17)7-12(20)16(23)25-2/h3-7,9,15,19H,8H2,1-2H3
InChIKeyWNLYYHWMBIAEOB-UHFFFAOYSA-N
XLogP1.74
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate (CID 67230576) is methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate is COC(=O)CC(=O)C(Nn1cc(Cl)cc1C(=O)OC)c1ccccn1.
What is the InChIKey of methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate?
The InChIKey is WNLYYHWMBIAEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5/c1-24-14(22)8-13(21)15(11-5-3-4-6-18-11)19-20-9-10(17)7-12(20)16(23)25-2/h3-7,9,15,19H,8H2,1-2H3.
What are the key properties of methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate?
methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate has a molecular weight of 365.77 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-[(4-methoxy-2,4-dioxo-1-pyridin-2-ylbutyl)amino]pyrrole-2-carboxylate is sourced from PubChem (CID 67230576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).