tert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate

C9H17NO3 — CID 15689285

IUPACtert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate
SMILESCN(CC1CO1)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(11)10(4)5-7-6-12-7/h7H,5-6H2,1-4H3
InChIKeyAVKOEXHSNVCYRF-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.25
Rot. Bonds2

About tert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate

tert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate (PubChem CID 15689285) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate
PubChem CID15689285
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate
SMILESCN(CC1CO1)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-9(2,3)13-8(11)10(4)5-7-6-12-7/h7H,5-6H2,1-4H3
InChIKeyAVKOEXHSNVCYRF-UHFFFAOYSA-N
XLogP1.25
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.25
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-(oxiran-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate (CID 15689285) is tert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate is CN(CC1CO1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate?
The InChIKey is AVKOEXHSNVCYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)13-8(11)10(4)5-7-6-12-7/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate?
tert-butyl N-methyl-N-(oxiran-2-ylmethyl)carbamate has a molecular weight of 187.24 g/mol, XLogP of 1.25, 2 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-(oxiran-2-ylmethyl)carbamate is sourced from PubChem (CID 15689285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).