tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate

C18H27N3O4 — CID 142926902

IUPACtert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)NC(=O)C2=CCCC=C2)CC1
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)21-11-9-14(10-12-21)19-16(23)20-15(22)13-7-5-4-6-8-13/h5,7-8,14H,4,6,9-12H2,1-3H3,(H2,19,20,22,23)
InChIKeyXNERBTRQIXESKU-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.49
Rot. Bonds2

About tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate

tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate (PubChem CID 142926902) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate
PubChem CID142926902
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)NC(=O)C2=CCCC=C2)CC1
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)21-11-9-14(10-12-21)19-16(23)20-15(22)13-7-5-4-6-8-13/h5,7-8,14H,4,6,9-12H2,1-3H3,(H2,19,20,22,23)
InChIKeyXNERBTRQIXESKU-UHFFFAOYSA-N
XLogP2.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate (CID 142926902) is tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)NC(=O)C2=CCCC=C2)CC1.
What is the InChIKey of tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate?
The InChIKey is XNERBTRQIXESKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)21-11-9-14(10-12-21)19-16(23)20-15(22)13-7-5-4-6-8-13/h5,7-8,14H,4,6,9-12H2,1-3H3,(H2,19,20,22,23).
What are the key properties of tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate?
tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclohexa-1,5-diene-1-carbonylcarbamoylamino)piperidine-1-carboxylate is sourced from PubChem (CID 142926902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).