tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate

C18H30N3O2P — CID 143784587

IUPACtert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate
SMILESCc1cc(NCC2(P)CCN(C(=O)OC(C)(C)C)CC2)c(C)cn1
InChIInChI=1S/C18H30N3O2P/c1-13-11-19-14(2)10-15(13)20-12-18(24)6-8-21(9-7-18)16(22)23-17(3,4)5/h10-11H,6-9,12,24H2,1-5H3,(H,19,20)
InChIKeyHIDWJLGNDOBWKV-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate

tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate (PubChem CID 143784587) has the molecular formula C18H30N3O2P and a molecular weight of 351.43 g/mol. Its IUPAC name is tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate
PubChem CID143784587
Molecular FormulaC18H30N3O2P
Molecular Weight351.43 g/mol
Exact Mass351.21
IUPAC Nametert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate
SMILESCc1cc(NCC2(P)CCN(C(=O)OC(C)(C)C)CC2)c(C)cn1
InChIInChI=1S/C18H30N3O2P/c1-13-11-19-14(2)10-15(13)20-12-18(24)6-8-21(9-7-18)16(22)23-17(3,4)5/h10-11H,6-9,12,24H2,1-5H3,(H,19,20)
InChIKeyHIDWJLGNDOBWKV-UHFFFAOYSA-N
XLogP3.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-hydroxy-4-[(pyrazin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 126847305
tert-butyl 4-fluoro-4-[5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperidine-1-carboxylate
CID 172716585
tert-butyl 3-methyl-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 155388346
tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
CID 145116232
tert-butyl 4-methyl-4-[(5-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 104956417
tert-butyl (7R)-3,7-dimethylspiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,4'-piperidine]-1'-carboxylate
CID 172575359
tert-butyl 4-(4-amino-5-methylpyridine-2-carbonyl)piperazine-1-carboxylate
CID 170992060
ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate
CID 69194526
tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate
CID 118174318

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate (CID 143784587) is tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate is Cc1cc(NCC2(P)CCN(C(=O)OC(C)(C)C)CC2)c(C)cn1.
What is the InChIKey of tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate?
The InChIKey is HIDWJLGNDOBWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N3O2P/c1-13-11-19-14(2)10-15(13)20-12-18(24)6-8-21(9-7-18)16(22)23-17(3,4)5/h10-11H,6-9,12,24H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate?
tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2,5-dimethyl-4-pyridinyl)amino]methyl]-4-phosphanylpiperidine-1-carboxylate is sourced from PubChem (CID 143784587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).