tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate

C17H22N2O3 — CID 170995630

IUPACtert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(C#N)cc1C1CC1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)22-16(20)19-8-9-21-15-7-4-12(11-18)10-14(15)13-5-6-13/h4,7,10,13H,5-6,8-9H2,1-3H3,(H,19,20)
InChIKeyNRZDSPJDDAIOAO-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.34
Rot. Bonds5

About tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate

tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate (PubChem CID 170995630) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate
PubChem CID170995630
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nametert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(C#N)cc1C1CC1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)22-16(20)19-8-9-21-15-7-4-12(11-18)10-14(15)13-5-6-13/h4,7,10,13H,5-6,8-9H2,1-3H3,(H,19,20)
InChIKeyNRZDSPJDDAIOAO-UHFFFAOYSA-N
XLogP3.34
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
2-(4-cyano-2-cyclopropylphenoxy)acetic acid
CID 118394569
tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate
CID 22645206
tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
CID 166513843
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate
CID 22645142
tert-butyl N-[2-[3-[[(2S,3R,4R)-1-acetyl-6-cyano-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenoxy]ethyl]carbamate
CID 90434963
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
tert-butyl N-(6-cyano-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130119912
tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate
CID 170985629
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate (CID 170995630) is tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(C#N)cc1C1CC1.
What is the InChIKey of tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate?
The InChIKey is NRZDSPJDDAIOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2,3)22-16(20)19-8-9-21-15-7-4-12(11-18)10-14(15)13-5-6-13/h4,7,10,13H,5-6,8-9H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate?
tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate has a molecular weight of 302.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate is sourced from PubChem (CID 170995630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).