tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate

C18H24BrN3O4 — CID 29264674

IUPACtert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C18H24BrN3O4/c1-18(2,3)26-17(25)22-10-8-12(9-11-22)15(23)20-21-16(24)13-6-4-5-7-14(13)19/h4-7,12H,8-11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyVSYLJBMBQVMNBB-UHFFFAOYSA-N
MW426.31 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 29264674) has the molecular formula C18H24BrN3O4 and a molecular weight of 426.31 g/mol. Its IUPAC name is tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
PubChem CID29264674
Molecular FormulaC18H24BrN3O4
Molecular Weight426.31 g/mol
Exact Mass425.10
IUPAC Nametert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C18H24BrN3O4/c1-18(2,3)26-17(25)22-10-8-12(9-11-22)15(23)20-21-16(24)13-6-4-5-7-14(13)19/h4-7,12H,8-11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyVSYLJBMBQVMNBB-UHFFFAOYSA-N
XLogP2.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
1-(2-bromobenzoyl)-N-tert-butylpiperidine-4-carboxamide
CID 39594396
tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 55407431
tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
CID 46651526
tert-butyl 4-[(furan-3-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 49042732
tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 166104055
tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 12027636
tert-butyl 4-[2-(2-iodobenzoyl)hydrazinyl]piperidine-1-carboxylate
CID 155248489
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 56515888
methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate (CID 29264674) is tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2ccccc2Br)CC1.
What is the InChIKey of tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is VSYLJBMBQVMNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O4/c1-18(2,3)26-17(25)22-10-8-12(9-11-22)15(23)20-21-16(24)13-6-4-5-7-14(13)19/h4-7,12H,8-11H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 426.31 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 29264674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).