tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate

C27H36FN3O3 — CID 137373334

IUPACtert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(CNCc2ccccc2)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H36FN3O3/c1-27(2,3)34-26(33)31-15-13-20(14-16-31)17-24(19-29-18-21-7-5-4-6-8-21)30-25(32)22-9-11-23(28)12-10-22/h4-12,20,24,29H,13-19H2,1-3H3,(H,30,32)
InChIKeyLZCWSIRWDMZWHU-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.75
Rot. Bonds8

About tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate (PubChem CID 137373334) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate
PubChem CID137373334
Molecular FormulaC27H36FN3O3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC Nametert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(CNCc2ccccc2)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H36FN3O3/c1-27(2,3)34-26(33)31-15-13-20(14-16-31)17-24(19-29-18-21-7-5-4-6-8-21)30-25(32)22-9-11-23(28)12-10-22/h4-12,20,24,29H,13-19H2,1-3H3,(H,30,32)
InChIKeyLZCWSIRWDMZWHU-UHFFFAOYSA-N
XLogP4.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate
CID 137385223
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[2-[(4-cyclopropylbenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373103
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373137
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
CID 137373052
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate (CID 137373334) is tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(CNCc2ccccc2)NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate?
The InChIKey is LZCWSIRWDMZWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-27(2,3)34-26(33)31-15-13-20(14-16-31)17-24(19-29-18-21-7-5-4-6-8-21)30-25(32)22-9-11-23(28)12-10-22/h4-12,20,24,29H,13-19H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate has a molecular weight of 469.60 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 137373334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).