tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate

C15H21NO3 — CID 54983204

IUPACtert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate
SMILESCN(CC1(c2ccccc2)CO1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO3/c1-14(2,3)19-13(17)16(4)10-15(11-18-15)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyDNSMJCAQIZOBRU-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate

tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate (PubChem CID 54983204) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate
PubChem CID54983204
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nametert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate
SMILESCN(CC1(c2ccccc2)CO1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO3/c1-14(2,3)19-13(17)16(4)10-15(11-18-15)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyDNSMJCAQIZOBRU-UHFFFAOYSA-N
XLogP2.78
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
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-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate (CID 54983204) is tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate is CN(CC1(c2ccccc2)CO1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate?
The InChIKey is DNSMJCAQIZOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-14(2,3)19-13(17)16(4)10-15(11-18-15)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate?
tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate has a molecular weight of 263.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate is sourced from PubChem (CID 54983204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).