tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate

C16H23ClN4O3 — CID 84819019

IUPACtert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNc2cccc(Cl)n2)CC1
InChIInChI=1S/C16H23ClN4O3/c1-16(2,3)24-15(23)21-9-7-11(8-10-21)14(22)20-19-13-6-4-5-12(17)18-13/h4-6,11H,7-10H2,1-3H3,(H,18,19)(H,20,22)
InChIKeyQKOOLZRXCSVANO-UHFFFAOYSA-N
MW354.84 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 84819019) has the molecular formula C16H23ClN4O3 and a molecular weight of 354.84 g/mol. Its IUPAC name is tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
PubChem CID84819019
Molecular FormulaC16H23ClN4O3
Molecular Weight354.84 g/mol
Exact Mass354.15
IUPAC Nametert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNc2cccc(Cl)n2)CC1
InChIInChI=1S/C16H23ClN4O3/c1-16(2,3)24-15(23)21-9-7-11(8-10-21)14(22)20-19-13-6-4-5-12(17)18-13/h4-6,11H,7-10H2,1-3H3,(H,18,19)(H,20,22)
InChIKeyQKOOLZRXCSVANO-UHFFFAOYSA-N
XLogP2.83
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 129217054
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[[(3-chloroindazole-1-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
CID 71112749
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 55407431
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate (CID 84819019) is tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NNc2cccc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is QKOOLZRXCSVANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O3/c1-16(2,3)24-15(23)21-9-7-11(8-10-21)14(22)20-19-13-6-4-5-12(17)18-13/h4-6,11H,7-10H2,1-3H3,(H,18,19)(H,20,22).
What are the key properties of tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 354.84 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 84819019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).