benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate

C17H22BrN3O4 — CID 11122487

IUPACbenzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate
SMILESCNC(=O)C1(NC(=O)CBr)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H22BrN3O4/c1-19-15(23)17(20-14(22)11-18)7-9-21(10-8-17)16(24)25-12-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,23)(H,20,22)
InChIKeyYWMIPCFOXRLULT-UHFFFAOYSA-N
MW412.28 g/mol
LogP1.41
Rot. Bonds5

About benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate

benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate (PubChem CID 11122487) has the molecular formula C17H22BrN3O4 and a molecular weight of 412.28 g/mol. Its IUPAC name is benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate
PubChem CID11122487
Molecular FormulaC17H22BrN3O4
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC Namebenzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate
SMILESCNC(=O)C1(NC(=O)CBr)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H22BrN3O4/c1-19-15(23)17(20-14(22)11-18)7-9-21(10-8-17)16(24)25-12-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,23)(H,20,22)
InChIKeyYWMIPCFOXRLULT-UHFFFAOYSA-N
XLogP1.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
benzyl 4-[(2-methoxyphenyl)carbamoyl]-4-(methylamino)piperidine-1-carboxylate
CID 70380105
benzyl 4-(methylcarbamoylamino)-4-phenylpiperidine-1-carboxylate
CID 18414365
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 4-(benzylamino)-4-carbamoylpiperidine-1-carboxylate
CID 130516767
1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate
CID 70987725
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
benzyl 4-(benzylsulfonylcarbamoyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 69225122
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate (CID 11122487) is benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate is CNC(=O)C1(NC(=O)CBr)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is YWMIPCFOXRLULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O4/c1-19-15(23)17(20-14(22)11-18)7-9-21(10-8-17)16(24)25-12-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,23)(H,20,22).
What are the key properties of benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate?
benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 412.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 11122487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).