tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate

C15H21NO3 — CID 91307335

IUPACtert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CC[C@@H]2CO2)c1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12-6-4-5-11(9-12)7-8-13-10-18-13/h4-6,9,13H,7-8,10H2,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyDUIJGUJSIXPZJP-CYBMUJFWSA-N
MW263.34 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate

tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate (PubChem CID 91307335) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate
PubChem CID91307335
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CC[C@@H]2CO2)c1
InChIInChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12-6-4-5-11(9-12)7-8-13-10-18-13/h4-6,9,13H,7-8,10H2,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyDUIJGUJSIXPZJP-CYBMUJFWSA-N
XLogP3.37
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate (CID 91307335) is tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CC[C@@H]2CO2)c1.
What is the InChIKey of tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate?
The InChIKey is DUIJGUJSIXPZJP-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12-6-4-5-11(9-12)7-8-13-10-18-13/h4-6,9,13H,7-8,10H2,1-3H3,(H,16,17)/t13-/m1/s1.
What are the key properties of tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate?
tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate has a molecular weight of 263.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 91307335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).