[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate

C12H23NO4 — CID 86227502

IUPAC[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
SMILESCCCCN(COC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-7-8-13(9-16-10(2)14)11(15)17-12(3,4)5/h6-9H2,1-5H3
InChIKeyBHEAIGCOTRXGOM-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.54
Rot. Bonds5

About [butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate

[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate (PubChem CID 86227502) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is [butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate.

Molecular Properties

Compound Name[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
PubChem CID86227502
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
SMILESCCCCN(COC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-7-8-13(9-16-10(2)14)11(15)17-12(3,4)5/h6-9H2,1-5H3
InChIKeyBHEAIGCOTRXGOM-UHFFFAOYSA-N
XLogP2.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate?
The IUPAC name of [butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate (CID 86227502) is [butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate.
What is the SMILES notation for [butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate?
The canonical SMILES for [butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate is CCCCN(COC(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of [butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate?
The InChIKey is BHEAIGCOTRXGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-7-8-13(9-16-10(2)14)11(15)17-12(3,4)5/h6-9H2,1-5H3.
What are the key properties of [butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate?
[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate has a molecular weight of 245.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate is sourced from PubChem (CID 86227502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).