tert-butyl N-(propoxymethyl)carbamate

C9H19NO3 — CID 87489430

IUPACtert-butyl N-(propoxymethyl)carbamate
SMILESCCCOCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO3/c1-5-6-12-7-10-8(11)13-9(2,3)4/h5-7H2,1-4H3,(H,10,11)
InChIKeyAYRYNAHRNRPVFU-UHFFFAOYSA-N
MW189.25 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl N-(propoxymethyl)carbamate

tert-butyl N-(propoxymethyl)carbamate (PubChem CID 87489430) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is tert-butyl N-(propoxymethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(propoxymethyl)carbamate
PubChem CID87489430
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Nametert-butyl N-(propoxymethyl)carbamate
SMILESCCCOCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO3/c1-5-6-12-7-10-8(11)13-9(2,3)4/h5-7H2,1-4H3,(H,10,11)
InChIKeyAYRYNAHRNRPVFU-UHFFFAOYSA-N
XLogP1.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(propoxymethyl)carbamate?
The IUPAC name of tert-butyl N-(propoxymethyl)carbamate (CID 87489430) is tert-butyl N-(propoxymethyl)carbamate.
What is the SMILES notation for tert-butyl N-(propoxymethyl)carbamate?
The canonical SMILES for tert-butyl N-(propoxymethyl)carbamate is CCCOCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(propoxymethyl)carbamate?
The InChIKey is AYRYNAHRNRPVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-5-6-12-7-10-8(11)13-9(2,3)4/h5-7H2,1-4H3,(H,10,11).
What are the key properties of tert-butyl N-(propoxymethyl)carbamate?
tert-butyl N-(propoxymethyl)carbamate has a molecular weight of 189.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(propoxymethyl)carbamate is sourced from PubChem (CID 87489430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).