ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate

C16H24N4O4 — CID 154770152

IUPACethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C(C)C)CCN(C(=O)Nc2cnn(C)c(=O)c2)C1
InChIInChI=1S/C16H24N4O4/c1-5-24-14(22)16(11(2)3)6-7-20(10-16)15(23)18-12-8-13(21)19(4)17-9-12/h8-9,11H,5-7,10H2,1-4H3,(H,18,23)
InChIKeyDNQUHWAHWPDUMN-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.22
Rot. Bonds4

About ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate

ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 154770152) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID154770152
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Nameethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C(C)C)CCN(C(=O)Nc2cnn(C)c(=O)c2)C1
InChIInChI=1S/C16H24N4O4/c1-5-24-14(22)16(11(2)3)6-7-20(10-16)15(23)18-12-8-13(21)19(4)17-9-12/h8-9,11H,5-7,10H2,1-4H3,(H,18,23)
InChIKeyDNQUHWAHWPDUMN-UHFFFAOYSA-N
XLogP1.22
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 99841061
ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 99841039
ethyl (3S)-3-propan-2-yl-1-(3,3,3-trifluoropropanoyl)pyrrolidine-3-carboxylate
CID 99841022
1-[(3-methylphenyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982829
1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983979
ethyl 1-(2-amino-2-methylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 120857952
1-[(4-fluorophenyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982823
ethyl (3R)-1-methylsulfonyl-3-propan-2-ylpyrrolidine-3-carboxylate
CID 124626361
ethyl (3S)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 100673630
ethyl 4-[(1-methylindazol-6-yl)carbamoyl]piperazine-1-carboxylate
CID 72889347
1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate (CID 154770152) is ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate is CCOC(=O)C1(C(C)C)CCN(C(=O)Nc2cnn(C)c(=O)c2)C1.
What is the InChIKey of ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is DNQUHWAHWPDUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-5-24-14(22)16(11(2)3)6-7-20(10-16)15(23)18-12-8-13(21)19(4)17-9-12/h8-9,11H,5-7,10H2,1-4H3,(H,18,23).
What are the key properties of ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate?
ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-methyl-6-oxopyridazin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 154770152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).