tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate

C17H27NO3 — CID 113100474

IUPACtert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C17H27NO3/c1-16(2,3)13-8-7-9-14(12-13)20-11-10-18-15(19)21-17(4,5)6/h7-9,12H,10-11H2,1-6H3,(H,18,19)
InChIKeyKSCHRKIQIVZMJB-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate

tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate (PubChem CID 113100474) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
PubChem CID113100474
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C17H27NO3/c1-16(2,3)13-8-7-9-14(12-13)20-11-10-18-15(19)21-17(4,5)6/h7-9,12H,10-11H2,1-6H3,(H,18,19)
InChIKeyKSCHRKIQIVZMJB-UHFFFAOYSA-N
XLogP3.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl 3-(3-tert-butylphenoxy)propanoate
CID 116659158
1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112972688
1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 111174535
N-[2-(3-tert-butylphenoxy)ethyl]cyclohexanecarboxamide
CID 113100423
2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734567
2-[2-(3-tert-butylphenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976904
S-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl] 2-methylpropanethioate
CID 122440582
tert-butyl N-[2-[3-[(3-methylcyclobutyl)amino]phenoxy]ethyl]carbamate
CID 104860245

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate (CID 113100474) is tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cccc(C(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate?
The InChIKey is KSCHRKIQIVZMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-16(2,3)13-8-7-9-14(12-13)20-11-10-18-15(19)21-17(4,5)6/h7-9,12H,10-11H2,1-6H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate?
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate has a molecular weight of 293.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate is sourced from PubChem (CID 113100474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).