propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H25N3O4 — CID 32978431

IUPACpropan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCC(C(N)=O)CC2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C17H25N3O4/c1-9(2)24-17(23)13-10(3)14(19-11(13)4)16(22)20-7-5-12(6-8-20)15(18)21/h9,12,19H,5-8H2,1-4H3,(H2,18,21)
InChIKeyKIRYIXIZJYSQGE-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.53
Rot. Bonds4

About propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 32978431) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID32978431
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Namepropan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)N2CCC(C(N)=O)CC2)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C17H25N3O4/c1-9(2)24-17(23)13-10(3)14(19-11(13)4)16(22)20-7-5-12(6-8-20)15(18)21/h9,12,19H,5-8H2,1-4H3,(H2,18,21)
InChIKeyKIRYIXIZJYSQGE-UHFFFAOYSA-N
XLogP1.53
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 5-(4-cyclopentylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 134020604
propan-2-yl 2,4-dimethyl-5-[(3R)-3-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41141736
propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 34350841
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
ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330357
propan-2-yl 5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065629
propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065640
propan-2-yl 5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27852758
propan-2-yl 5-[(2S)-2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 95270006
methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 87042325
propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27665309

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 32978431) is propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)N2CCC(C(N)=O)CC2)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KIRYIXIZJYSQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-9(2)24-17(23)13-10(3)14(19-11(13)4)16(22)20-7-5-12(6-8-20)15(18)21/h9,12,19H,5-8H2,1-4H3,(H2,18,21).
What are the key properties of propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 32978431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).