tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate

C16H24BrN5O2 — CID 137255720

IUPACtert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILES[H]/N=C/N=C(\N)c1[nH]c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
InChIInChI=1S/C16H24BrN5O2/c1-16(2,3)24-15(23)22-6-4-10(5-7-22)12-8-11(17)13(21-12)14(19)20-9-18/h8-10,21H,4-7H2,1-3H3,(H3,18,19,20)
InChIKeyGQYFLGHIGUINGW-UHFFFAOYSA-N
MW398.31 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate (PubChem CID 137255720) has the molecular formula C16H24BrN5O2 and a molecular weight of 398.31 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
PubChem CID137255720
Molecular FormulaC16H24BrN5O2
Molecular Weight398.31 g/mol
Exact Mass397.11
IUPAC Nametert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
SMILES[H]/N=C/N=C(\N)c1[nH]c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
InChIInChI=1S/C16H24BrN5O2/c1-16(2,3)24-15(23)22-6-4-10(5-7-22)12-8-11(17)13(21-12)14(19)20-9-18/h8-10,21H,4-7H2,1-3H3,(H3,18,19,20)
InChIKeyGQYFLGHIGUINGW-UHFFFAOYSA-N
XLogP3.20
TPSA107.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate (CID 137255720) is tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate is [H]/N=C/N=C(\N)c1[nH]c(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Br.
What is the InChIKey of tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate?
The InChIKey is GQYFLGHIGUINGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN5O2/c1-16(2,3)24-15(23)22-6-4-10(5-7-22)12-8-11(17)13(21-12)14(19)20-9-18/h8-10,21H,4-7H2,1-3H3,(H3,18,19,20).
What are the key properties of tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate has a molecular weight of 398.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137255720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).