tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate

C24H37FN2O4 — CID 170073420

IUPACtert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(CC)CCNc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C24H37FN2O4/c1-6-17(22(28)30-7-2)10-13-26-19-8-9-20(21(25)16-19)18-11-14-27(15-12-18)23(29)31-24(3,4)5/h8-9,16-18,26H,6-7,10-15H2,1-5H3
InChIKeyQWJXLSXAXJJXHO-UHFFFAOYSA-N
MW436.57 g/mol
LogP5.33
Rot. Bonds8

About tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate

tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate (PubChem CID 170073420) has the molecular formula C24H37FN2O4 and a molecular weight of 436.57 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate
PubChem CID170073420
Molecular FormulaC24H37FN2O4
Molecular Weight436.57 g/mol
Exact Mass436.27
IUPAC Nametert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(CC)CCNc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
InChIInChI=1S/C24H37FN2O4/c1-6-17(22(28)30-7-2)10-13-26-19-8-9-20(21(25)16-19)18-11-14-27(15-12-18)23(29)31-24(3,4)5/h8-9,16-18,26H,6-7,10-15H2,1-5H3
InChIKeyQWJXLSXAXJJXHO-UHFFFAOYSA-N
XLogP5.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 156505960
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate
CID 58221982
tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 70644364
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 4-[[4-(4-amino-2-fluorophenyl)piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 172591464
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
CID 103818046
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate (CID 170073420) is tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate is CCOC(=O)C(CC)CCNc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate?
The InChIKey is QWJXLSXAXJJXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FN2O4/c1-6-17(22(28)30-7-2)10-13-26-19-8-9-20(21(25)16-19)18-11-14-27(15-12-18)23(29)31-24(3,4)5/h8-9,16-18,26H,6-7,10-15H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate has a molecular weight of 436.57 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate is sourced from PubChem (CID 170073420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).