tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate

C17H24N2O3 — CID 10685938

IUPACtert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate
SMILESCC(C)(C)OC(=O)N(CCCCC#N)OCc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19(13-9-5-8-12-18)21-14-15-10-6-4-7-11-15/h4,6-7,10-11H,5,8-9,13-14H2,1-3H3
InChIKeyPMFJIAMYWRXMHN-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate

tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate (PubChem CID 10685938) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate
PubChem CID10685938
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate
SMILESCC(C)(C)OC(=O)N(CCCCC#N)OCc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19(13-9-5-8-12-18)21-14-15-10-6-4-7-11-15/h4,6-7,10-11H,5,8-9,13-14H2,1-3H3
InChIKeyPMFJIAMYWRXMHN-UHFFFAOYSA-N
XLogP4.05
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 4-cyanopiperidine-1-carboxylate
CID 22028286
(5-Aminopentyl)(phenylmethoxy)carbamic acid tert-butyl ester
CID 10979777
Benzyl 3-cyanopiperidine-1-carboxylate
CID 44828669
Tert-butyl benzyloxy(5-(benzyloxy)pentyl)carbamate
CID 10524978
Benzyl cyanomethyl(4-(piperidin-1-yl)butyl)carbamate
CID 46881925
Tert-butyl 5-(allyloxy)pentyl(benzyloxy)carbamate
CID 44825450
Tert-butyl 5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009249
tert-butyl (5R,6S)-5-fluoro-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009708
tert-butyl (5R,6S)-5-fluoro-5-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009709
N-Boc-3-(4-cyanophenyl)oxaziridine
CID 2725038
Ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate
CID 14227179
tert-butyl N-decyl-N-phenylmethoxycarbamate
CID 14227180

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate (CID 10685938) is tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate is CC(C)(C)OC(=O)N(CCCCC#N)OCc1ccccc1.
What is the InChIKey of tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate?
The InChIKey is PMFJIAMYWRXMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19(13-9-5-8-12-18)21-14-15-10-6-4-7-11-15/h4,6-7,10-11H,5,8-9,13-14H2,1-3H3.
What are the key properties of tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate?
tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate has a molecular weight of 304.39 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyanobutyl)-N-phenylmethoxycarbamate is sourced from PubChem (CID 10685938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).