tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate

C22H31NO3 — CID 138666603

IUPACtert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(O)c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H31NO3/c1-21(2,3)26-20(25)23-13-22(16-5-4-6-19(24)12-16)17-8-14-7-15(10-17)11-18(22)9-14/h4-6,12,14-15,17-18,24H,7-11,13H2,1-3H3,(H,23,25)
InChIKeyFBYFSFCJUDNSRG-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate

tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate (PubChem CID 138666603) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate
PubChem CID138666603
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Nametert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(O)c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H31NO3/c1-21(2,3)26-20(25)23-13-22(16-5-4-6-19(24)12-16)17-8-14-7-15(10-17)11-18(22)9-14/h4-6,12,14-15,17-18,24H,7-11,13H2,1-3H3,(H,23,25)
InChIKeyFBYFSFCJUDNSRG-UHFFFAOYSA-N
XLogP4.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate (CID 138666603) is tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(c2cccc(O)c2)C2CC3CC(C2)CC1C3.
What is the InChIKey of tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate?
The InChIKey is FBYFSFCJUDNSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-21(2,3)26-20(25)23-13-22(16-5-4-6-19(24)12-16)17-8-14-7-15(10-17)11-18(22)9-14/h4-6,12,14-15,17-18,24H,7-11,13H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate?
tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate has a molecular weight of 357.49 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(3-hydroxyphenyl)-2-adamantyl]methyl]carbamate is sourced from PubChem (CID 138666603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).