tert-butyl N-(1-adamantyl)-N-phenylcarbamate

C21H29NO2 — CID 135063861

IUPACtert-butyl N-(1-adamantyl)-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29NO2/c1-20(2,3)24-19(23)22(18-7-5-4-6-8-18)21-12-15-9-16(13-21)11-17(10-15)14-21/h4-8,15-17H,9-14H2,1-3H3
InChIKeyITQHFTUUMYTZRT-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.40
Rot. Bonds2

About tert-butyl N-(1-adamantyl)-N-phenylcarbamate

tert-butyl N-(1-adamantyl)-N-phenylcarbamate (PubChem CID 135063861) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl N-(1-adamantyl)-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-adamantyl)-N-phenylcarbamate
PubChem CID135063861
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Nametert-butyl N-(1-adamantyl)-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29NO2/c1-20(2,3)24-19(23)22(18-7-5-4-6-8-18)21-12-15-9-16(13-21)11-17(10-15)14-21/h4-8,15-17H,9-14H2,1-3H3
InChIKeyITQHFTUUMYTZRT-UHFFFAOYSA-N
XLogP5.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-(1-adamantyl)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoropropanoate
CID 154714051
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
tert-butyl N-phenyl-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbamate
CID 66990367
N-phenyl-N-propan-2-yladamantane-1-carboxamide
CID 20800672
tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
CID 122607216
N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide
CID 171577021
3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22496622
N-(1-adamantylmethyl)-2-methyl-N-phenyl-2-(trioxidanylsulfanyl)propanamide
CID 59349902
tert-butyl N-phenyl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 129353875
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate
CID 7022399
[3-[methyl(phenyl)carbamoyl]oxy-1-adamantyl] N-methyl-N-phenylcarbamate
CID 118583406
N,N'-bis(1-adamantyl)-N,N'-diphenylmethanediamine;chlorogold
CID 140577348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-adamantyl)-N-phenylcarbamate?
The IUPAC name of tert-butyl N-(1-adamantyl)-N-phenylcarbamate (CID 135063861) is tert-butyl N-(1-adamantyl)-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-(1-adamantyl)-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-(1-adamantyl)-N-phenylcarbamate is CC(C)(C)OC(=O)N(c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tert-butyl N-(1-adamantyl)-N-phenylcarbamate?
The InChIKey is ITQHFTUUMYTZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-20(2,3)24-19(23)22(18-7-5-4-6-8-18)21-12-15-9-16(13-21)11-17(10-15)14-21/h4-8,15-17H,9-14H2,1-3H3.
What are the key properties of tert-butyl N-(1-adamantyl)-N-phenylcarbamate?
tert-butyl N-(1-adamantyl)-N-phenylcarbamate has a molecular weight of 327.47 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-adamantyl)-N-phenylcarbamate is sourced from PubChem (CID 135063861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).