tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate

C25H34N4O4 — CID 123633073

IUPACtert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCOc1ncc(-c2ccc(C(O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1
InChIInChI=1S/C25H34N4O4/c1-25(2,3)33-24(31)28-13-11-21(12-14-28)29(20-9-10-20)22(30)18-7-5-17(6-8-18)19-15-26-23(32-4)27-16-19/h5-8,15-16,20-22,30H,9-14H2,1-4H3
InChIKeySGGDQISBGJMJIK-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.01
Rot. Bonds6

About tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 123633073) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID123633073
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Nametert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCOc1ncc(-c2ccc(C(O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1
InChIInChI=1S/C25H34N4O4/c1-25(2,3)33-24(31)28-13-11-21(12-14-28)29(20-9-10-20)22(30)18-7-5-17(6-8-18)19-15-26-23(32-4)27-16-19/h5-8,15-16,20-22,30H,9-14H2,1-4H3
InChIKeySGGDQISBGJMJIK-UHFFFAOYSA-N
XLogP4.01
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 25103232
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
CID 175660741
tert-butyl 4-[hydroxy-(6-methyl-3-pyridinyl)methyl]piperidine-1-carboxylate;ethane
CID 163385940
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 141468048
tert-butyl 4-(5-iodopyrimidin-2-yl)oxypiperidine-1-carboxylate
CID 67529349
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292
5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 175563782
tert-butyl 4-[[4-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 124636303
tert-butyl 4-[(2-chloropyrimidine-5-carbonyl)-cyclopropylamino]piperidine-1-carboxylate
CID 86686152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate (CID 123633073) is tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate is COc1ncc(-c2ccc(C(O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1.
What is the InChIKey of tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is SGGDQISBGJMJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-25(2,3)33-24(31)28-13-11-21(12-14-28)29(20-9-10-20)22(30)18-7-5-17(6-8-18)19-15-26-23(32-4)27-16-19/h5-8,15-16,20-22,30H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropyl-[hydroxy-[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 123633073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).