tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate

C16H27IN4O4 — CID 142704345

IUPACtert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
SMILESCCC1=IN=C(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2OC)N1
InChIInChI=1S/C16H27IN4O4/c1-6-12-17-20-13(19-12)14(22)18-10-7-8-21(9-11(10)24-5)15(23)25-16(2,3)4/h10-11H,6-9H2,1-5H3,(H,18,22)(H,19,20)
InChIKeyKAJFLWWZLGKTOI-UHFFFAOYSA-N
MW466.32 g/mol
LogP1.55
Rot. Bonds4

About tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate

tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate (PubChem CID 142704345) has the molecular formula C16H27IN4O4 and a molecular weight of 466.32 g/mol. Its IUPAC name is tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
PubChem CID142704345
Molecular FormulaC16H27IN4O4
Molecular Weight466.32 g/mol
Exact Mass466.11
IUPAC Nametert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
SMILESCCC1=IN=C(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2OC)N1
InChIInChI=1S/C16H27IN4O4/c1-6-12-17-20-13(19-12)14(22)18-10-7-8-21(9-11(10)24-5)15(23)25-16(2,3)4/h10-11H,6-9H2,1-5H3,(H,18,22)(H,19,20)
InChIKeyKAJFLWWZLGKTOI-UHFFFAOYSA-N
XLogP1.55
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate (CID 142704345) is tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate is CCC1=IN=C(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2OC)N1.
What is the InChIKey of tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate?
The InChIKey is KAJFLWWZLGKTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IN4O4/c1-6-12-17-20-13(19-12)14(22)18-10-7-8-21(9-11(10)24-5)15(23)25-16(2,3)4/h10-11H,6-9H2,1-5H3,(H,18,22)(H,19,20).
What are the key properties of tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate?
tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate has a molecular weight of 466.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-ethyl-1λ3-ioda-2,4-diazacyclopenta-2,5-diene-3-carbonyl)amino]-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 142704345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).