tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate

C23H37FN2O3 — CID 170638423

IUPACtert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate
SMILESCNCC(COC1CCC(c2cccc(F)c2)CC1)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H37FN2O3/c1-16(26-22(27)29-23(2,3)4)19(14-25-5)15-28-21-11-9-17(10-12-21)18-7-6-8-20(24)13-18/h6-8,13,16-17,19,21,25H,9-12,14-15H2,1-5H3,(H,26,27)
InChIKeyIORTWPXGDVTGDD-UHFFFAOYSA-N
MW408.56 g/mol
LogP4.62
Rot. Bonds8

About tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate

tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate (PubChem CID 170638423) has the molecular formula C23H37FN2O3 and a molecular weight of 408.56 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate
PubChem CID170638423
Molecular FormulaC23H37FN2O3
Molecular Weight408.56 g/mol
Exact Mass408.28
IUPAC Nametert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate
SMILESCNCC(COC1CCC(c2cccc(F)c2)CC1)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H37FN2O3/c1-16(26-22(27)29-23(2,3)4)19(14-25-5)15-28-21-11-9-17(10-12-21)18-7-6-8-20(24)13-18/h6-8,13,16-17,19,21,25H,9-12,14-15H2,1-5H3,(H,26,27)
InChIKeyIORTWPXGDVTGDD-UHFFFAOYSA-N
XLogP4.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate
CID 139444275
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[4-[(3-fluorophenyl)methylamino]cyclohexyl]carbamate
CID 86277339
2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid
CID 138715874
tert-butyl N-[1-(4-cyclopropylphenyl)ethyl]carbamate
CID 71758365
4-(3-fluorophenyl)-N-methylcyclohexan-1-amine
CID 82283505
methyl 3-(3-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862695
tert-butyl N-[1-[1-(3-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 107250672
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 89063581
tert-butyl N-[2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]carbamate
CID 154681381
tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
CID 126818832
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate (CID 170638423) is tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate is CNCC(COC1CCC(c2cccc(F)c2)CC1)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate?
The InChIKey is IORTWPXGDVTGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN2O3/c1-16(26-22(27)29-23(2,3)4)19(14-25-5)15-28-21-11-9-17(10-12-21)18-7-6-8-20(24)13-18/h6-8,13,16-17,19,21,25H,9-12,14-15H2,1-5H3,(H,26,27).
What are the key properties of tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate?
tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate has a molecular weight of 408.56 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-(methylamino)butan-2-yl]carbamate is sourced from PubChem (CID 170638423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).