tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate

C17H25NO3 — CID 10493803

IUPACtert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate
SMILESC=CC(C)(COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-6-17(5,18-15(19)21-16(2,3)4)13-20-12-14-10-8-7-9-11-14/h6-11H,1,12-13H2,2-5H3,(H,18,19)
InChIKeyQIYRGFWKGPENPJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate

tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate (PubChem CID 10493803) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate
PubChem CID10493803
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate
SMILESC=CC(C)(COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-6-17(5,18-15(19)21-16(2,3)4)13-20-12-14-10-8-7-9-11-14/h6-11H,1,12-13H2,2-5H3,(H,18,19)
InChIKeyQIYRGFWKGPENPJ-UHFFFAOYSA-N
XLogP3.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-((Benzyloxy)carbonyl)-2-methylalanine
CID 294936
Benzyl 2-(((tert-butoxy)carbonyl)amino)acetate
CID 357720
(2-(2-Benzyloxycarbonylamino-ethoxy)-ethyl)-carbamic acid benzyl ester
CID 3090849
benzyl N-(2-cyanopropan-2-yl)carbamate
CID 18442523
benzyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 12325553
tert-butyl N-(1-phenylmethoxyhexadecan-2-yl)carbamate
CID 44373569
(R)-(+)-3-Benzyloxy-2-(Boc-amino)-1-propanol
CID 11065873
benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 21953194
benzyl N-(2-(2-aminoethoxy)ethyl)carbamate
CID 56965536
benzyl N-[3-(bromomethyl)oxetan-3-yl]carbamate
CID 118257542
Benzyl acetylcarbamate
CID 12066024
tert-butyl N-(1-phenylmethoxypentadecyl)carbamate
CID 44322467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate (CID 10493803) is tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate is C=CC(C)(COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate?
The InChIKey is QIYRGFWKGPENPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-6-17(5,18-15(19)21-16(2,3)4)13-20-12-14-10-8-7-9-11-14/h6-11H,1,12-13H2,2-5H3,(H,18,19).
What are the key properties of tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate?
tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate has a molecular weight of 291.39 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-1-phenylmethoxybut-3-en-2-yl)carbamate is sourced from PubChem (CID 10493803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).