tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate

C24H37NO4 — CID 175976232

IUPACtert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(OCC23CCC(CC2)CC3)cc1)C(C)(C)O
InChIInChI=1S/C24H37NO4/c1-22(2,3)29-21(26)25-20(23(4,5)27)18-6-8-19(9-7-18)28-16-24-13-10-17(11-14-24)12-15-24/h6-9,17,20,27H,10-16H2,1-5H3,(H,25,26)/t17?,20-,24?/m0/s1
InChIKeyPZAUCSMDGNBRDX-QOALBKQRSA-N
MW403.56 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate

tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate (PubChem CID 175976232) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate
PubChem CID175976232
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Nametert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(OCC23CCC(CC2)CC3)cc1)C(C)(C)O
InChIInChI=1S/C24H37NO4/c1-22(2,3)29-21(26)25-20(23(4,5)27)18-6-8-19(9-7-18)28-16-24-13-10-17(11-14-24)12-15-24/h6-9,17,20,27H,10-16H2,1-5H3,(H,25,26)/t17?,20-,24?/m0/s1
InChIKeyPZAUCSMDGNBRDX-QOALBKQRSA-N
XLogP5.37
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate
CID 170640584
(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7022531
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500
chloromethyl 3-(4-methoxyphenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165440520
[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 118135582
(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid
CID 125457634
tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 102203556
methyl 2-[4-[(1S)-1-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]phenoxy]acetate
CID 70115475
(2R)-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67001504
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate (CID 175976232) is tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(OCC23CCC(CC2)CC3)cc1)C(C)(C)O.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate?
The InChIKey is PZAUCSMDGNBRDX-QOALBKQRSA-N. The full InChI is InChI=1S/C24H37NO4/c1-22(2,3)29-21(26)25-20(23(4,5)27)18-6-8-19(9-7-18)28-16-24-13-10-17(11-14-24)12-15-24/h6-9,17,20,27H,10-16H2,1-5H3,(H,25,26)/t17?,20-,24?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate has a molecular weight of 403.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate is sourced from PubChem (CID 175976232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).