tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate

C58H84N4O14 — CID 159118729

IUPACtert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)c1cccc(O)c1.CC(C)(C)OC(=O)NCCC(O)c1cccc(O)c1.Cc1cccc(C(=O)CCNC(=O)OC(C)(C)C)c1.Cc1cccc(C(O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H23NO3.C15H21NO3.C14H21NO4.C14H19NO4/c2*1-11-6-5-7-12(10-11)13(17)8-9-16-14(18)19-15(2,3)4;2*1-14(2,3)19-13(18)15-8-7-12(17)10-5-4-6-11(16)9-10/h5-7,10,13,17H,8-9H2,1-4H3,(H,16,18);5-7,10H,8-9H2,1-4H3,(H,16,18);4-6,9,12,16-17H,7-8H2,1-3H3,(H,15,18);4-6,9,16H,7-8H2,1-3H3,(H,15,18)
InChIKeyKFKMCRZUCVNNEG-UHFFFAOYSA-N
MW1061.32 g/mol
LogP10.87
Rot. Bonds16

About tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate

tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate (PubChem CID 159118729) has the molecular formula C58H84N4O14 and a molecular weight of 1061.32 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate
PubChem CID159118729
Molecular FormulaC58H84N4O14
Molecular Weight1061.32 g/mol
Exact Mass1060.60
IUPAC Nametert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)c1cccc(O)c1.CC(C)(C)OC(=O)NCCC(O)c1cccc(O)c1.Cc1cccc(C(=O)CCNC(=O)OC(C)(C)C)c1.Cc1cccc(C(O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H23NO3.C15H21NO3.C14H21NO4.C14H19NO4/c2*1-11-6-5-7-12(10-11)13(17)8-9-16-14(18)19-15(2,3)4;2*1-14(2,3)19-13(18)15-8-7-12(17)10-5-4-6-11(16)9-10/h5-7,10,13,17H,8-9H2,1-4H3,(H,16,18);5-7,10H,8-9H2,1-4H3,(H,16,18);4-6,9,12,16-17H,7-8H2,1-3H3,(H,15,18);4-6,9,16H,7-8H2,1-3H3,(H,15,18)
InChIKeyKFKMCRZUCVNNEG-UHFFFAOYSA-N
XLogP10.87
TPSA268.38 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.32
LogP ≤ 510.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[3-(3-carbamoyloxyphenyl)-3-oxopropyl]carbamate
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tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate
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CID 174604902
CID 174604902
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate (CID 159118729) is tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)c1cccc(O)c1.CC(C)(C)OC(=O)NCCC(O)c1cccc(O)c1.Cc1cccc(C(=O)CCNC(=O)OC(C)(C)C)c1.Cc1cccc(C(O)CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate?
The InChIKey is KFKMCRZUCVNNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3.C15H21NO3.C14H21NO4.C14H19NO4/c2*1-11-6-5-7-12(10-11)13(17)8-9-16-14(18)19-15(2,3)4;2*1-14(2,3)19-13(18)15-8-7-12(17)10-5-4-6-11(16)9-10/h5-7,10,13,17H,8-9H2,1-4H3,(H,16,18);5-7,10H,8-9H2,1-4H3,(H,16,18);4-6,9,12,16-17H,7-8H2,1-3H3,(H,15,18);4-6,9,16H,7-8H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate?
tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate has a molecular weight of 1061.32 g/mol, XLogP of 10.87, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamate;tert-butyl N-[3-hydroxy-3-(3-methylphenyl)propyl]carbamate;tert-butyl N-[3-(3-hydroxyphenyl)-3-oxopropyl]carbamate;tert-butyl N-[3-(3-methylphenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 159118729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).