tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate

C21H32N2O4 — CID 22622368

IUPACtert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)CCCNc1ccccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32N2O4/c1-21(2,3)27-20(25)23-14-11-16(12-15-23)17-8-5-6-9-18(17)22-13-7-10-19(24)26-4/h5-6,8-9,16,22H,7,10-15H2,1-4H3
InChIKeyVTJQLXWDMGAPLB-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.17
Rot. Bonds6

About tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate (PubChem CID 22622368) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate
PubChem CID22622368
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)CCCNc1ccccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32N2O4/c1-21(2,3)27-20(25)23-14-11-16(12-15-23)17-8-5-6-9-18(17)22-13-7-10-19(24)26-4/h5-6,8-9,16,22H,7,10-15H2,1-4H3
InChIKeyVTJQLXWDMGAPLB-UHFFFAOYSA-N
XLogP4.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
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CID 130377896
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CID 171362038
tert-butyl 4-(2-oxo-1,3-dihydroindol-4-yl)piperidine-1-carboxylate
CID 166132108
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
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tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate
CID 67803080
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate (CID 22622368) is tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate is COC(=O)CCCNc1ccccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate?
The InChIKey is VTJQLXWDMGAPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-21(2,3)27-20(25)23-14-11-16(12-15-23)17-8-5-6-9-18(17)22-13-7-10-19(24)26-4/h5-6,8-9,16,22H,7,10-15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-methoxy-4-oxobutyl)amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22622368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).