tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate

C28H37FN2O4 — CID 137385223

IUPACtert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H](CCCOCc2ccccc2)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H37FN2O4/c1-28(2,3)35-27(33)31-17-15-22(16-18-31)25(30-26(32)23-11-13-24(29)14-12-23)10-7-19-34-20-21-8-5-4-6-9-21/h4-6,8-9,11-14,22,25H,7,10,15-20H2,1-3H3,(H,30,32)/t25-/m1/s1
InChIKeyGOQLOHYVBUDEJW-RUZDIDTESA-N
MW484.61 g/mol
LogP5.57
Rot. Bonds9

About tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate

tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate (PubChem CID 137385223) has the molecular formula C28H37FN2O4 and a molecular weight of 484.61 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate
PubChem CID137385223
Molecular FormulaC28H37FN2O4
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Nametert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@@H](CCCOCc2ccccc2)NC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H37FN2O4/c1-28(2,3)35-27(33)31-17-15-22(16-18-31)25(30-26(32)23-11-13-24(29)14-12-23)10-7-19-34-20-21-8-5-4-6-9-21/h4-6,8-9,11-14,22,25H,7,10,15-20H2,1-3H3,(H,30,32)/t25-/m1/s1
InChIKeyGOQLOHYVBUDEJW-RUZDIDTESA-N
XLogP5.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(benzylamino)-2-[(4-fluorobenzoyl)amino]propyl]piperidine-1-carboxylate
CID 137373334
(3-fluoro-2-methylphenyl) 4-[1-[(4-fluorobenzoyl)amino]-4-methoxybutyl]piperidine-1-carboxylate
CID 137372955
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
CID 137373052
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
(4-fluorophenyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372796
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate (CID 137385223) is tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@@H](CCCOCc2ccccc2)NC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate?
The InChIKey is GOQLOHYVBUDEJW-RUZDIDTESA-N. The full InChI is InChI=1S/C28H37FN2O4/c1-28(2,3)35-27(33)31-17-15-22(16-18-31)25(30-26(32)23-11-13-24(29)14-12-23)10-7-19-34-20-21-8-5-4-6-9-21/h4-6,8-9,11-14,22,25H,7,10,15-20H2,1-3H3,(H,30,32)/t25-/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate has a molecular weight of 484.61 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[(4-fluorobenzoyl)amino]-4-phenylmethoxybutyl]piperidine-1-carboxylate is sourced from PubChem (CID 137385223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).