tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate

C12H25NO3 — CID 63789236

IUPACtert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate
SMILESCC(C)CCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-10(2)6-8-15-9-7-13-11(14)16-12(3,4)5/h10H,6-9H2,1-5H3,(H,13,14)
InChIKeyVVMWKMMHNJZKBB-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.57
Rot. Bonds6

About tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate

tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate (PubChem CID 63789236) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate
PubChem CID63789236
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nametert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate
SMILESCC(C)CCOCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-10(2)6-8-15-9-7-13-11(14)16-12(3,4)5/h10H,6-9H2,1-5H3,(H,13,14)
InChIKeyVVMWKMMHNJZKBB-UHFFFAOYSA-N
XLogP2.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate (CID 63789236) is tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate is CC(C)CCOCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate?
The InChIKey is VVMWKMMHNJZKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-10(2)6-8-15-9-7-13-11(14)16-12(3,4)5/h10H,6-9H2,1-5H3,(H,13,14).
What are the key properties of tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate?
tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate has a molecular weight of 231.34 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-methylbutoxy)ethyl]carbamate is sourced from PubChem (CID 63789236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).