propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate

C16H23N3O4 — CID 91641999

IUPACpropan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NN2CCCCC2=O)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C16H23N3O4/c1-9(2)23-16(22)13-10(3)14(17-11(13)4)15(21)18-19-8-6-5-7-12(19)20/h9,17H,5-8H2,1-4H3,(H,18,21)
InChIKeyMYDNBCLVLBLVDN-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.85
Rot. Bonds4

About propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 91641999) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID91641999
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)NN2CCCCC2=O)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C16H23N3O4/c1-9(2)23-16(22)13-10(3)14(17-11(13)4)15(21)18-19-8-6-5-7-12(19)20/h9,17H,5-8H2,1-4H3,(H,18,21)
InChIKeyMYDNBCLVLBLVDN-UHFFFAOYSA-N
XLogP1.85
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46533201
propan-2-yl 5-(2-methoxyethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17393738
propan-2-yl 5-(2-acetamidoethylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30597236
propan-2-yl 2,4-dimethyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55439633
propan-2-yl 5-[[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56533176
propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35809187
propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32978431
propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 78791899
propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 93065634
propan-2-yl 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9489487
propan-2-yl 2,4-dimethyl-5-[(3R)-3-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41141736
propan-2-yl 5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate (CID 91641999) is propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)NN2CCCCC2=O)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is MYDNBCLVLBLVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-9(2)23-16(22)13-10(3)14(17-11(13)4)15(21)18-19-8-6-5-7-12(19)20/h9,17H,5-8H2,1-4H3,(H,18,21).
What are the key properties of propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-[(2-oxopiperidin-1-yl)carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 91641999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).