tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate

C16H22N2O4 — CID 53398478

IUPACtert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(N)=O)cc1)C1CO1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-12(13-9-21-13)8-10-4-6-11(7-5-10)14(17)19/h4-7,12-13H,8-9H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyVFOGDEUVAKQTJQ-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.62
Rot. Bonds5

About tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate

tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate (PubChem CID 53398478) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate
PubChem CID53398478
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(N)=O)cc1)C1CO1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-12(13-9-21-13)8-10-4-6-11(7-5-10)14(17)19/h4-7,12-13H,8-9H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyVFOGDEUVAKQTJQ-UHFFFAOYSA-N
XLogP1.62
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91580444
tert-butyl N-[2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 18975740
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
CID 10587696
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 89063581
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane
CID 159011761
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
CID 71726823
tert-butyl N-[(1S)-2-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 10669017
tert-butyl N-[(1S)-2-(3-fluoro-4-phenylmethoxyphenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 58909332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate (CID 53398478) is tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(C(N)=O)cc1)C1CO1.
What is the InChIKey of tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate?
The InChIKey is VFOGDEUVAKQTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-12(13-9-21-13)8-10-4-6-11(7-5-10)14(17)19/h4-7,12-13H,8-9H2,1-3H3,(H2,17,19)(H,18,20).
What are the key properties of tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate?
tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate has a molecular weight of 306.36 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate is sourced from PubChem (CID 53398478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).