tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate

C21H31NO4 — CID 118509259

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate
SMILESC=C(C)c1ccc(C(C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H31NO4/c1-14(2)16-10-12-17(13-11-16)15(3)22(18(23)25-20(4,5)6)19(24)26-21(7,8)9/h10-13,15H,1H2,2-9H3
InChIKeyPOAUGYLOOWGGDG-UHFFFAOYSA-N
MW361.48 g/mol
LogP5.95
Rot. Bonds3

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate (PubChem CID 118509259) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate
PubChem CID118509259
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate
SMILESC=C(C)c1ccc(C(C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H31NO4/c1-14(2)16-10-12-17(13-11-16)15(3)22(18(23)25-20(4,5)6)19(24)26-21(7,8)9/h10-13,15H,1H2,2-9H3
InChIKeyPOAUGYLOOWGGDG-UHFFFAOYSA-N
XLogP5.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[4-[3-(3-chloro-5-methylphenyl)-4,4-difluoropent-2-enoyl]phenyl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123881356
tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate
CID 143714683
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-1-en-2-ylphenyl)propanoic acid
CID 70148929
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-prop-1-en-2-ylpyrimidin-4-yl)carbamate
CID 166129397
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575
tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate
CID 139836256
tert-butyl N-[(1S)-1-(4-bromophenyl)prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 23630653
tert-butyl N-[4-(1-bromoethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232074
1-(1-tert-butylperoxypropan-2-yl)-4-prop-1-en-2-ylbenzene
CID 118064670
tert-butyl [4-[difluoro-(4-prop-1-en-2-ylphenyl)methoxy]phenyl] carbonate
CID 168800861

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate (CID 118509259) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate is C=C(C)c1ccc(C(C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate?
The InChIKey is POAUGYLOOWGGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-14(2)16-10-12-17(13-11-16)15(3)22(18(23)25-20(4,5)6)19(24)26-21(7,8)9/h10-13,15H,1H2,2-9H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate has a molecular weight of 361.48 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(4-prop-1-en-2-ylphenyl)ethyl]carbamate is sourced from PubChem (CID 118509259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).