[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate

C12H21NO5 — CID 123606669

IUPAC[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate
SMILESCC(C)(C)OC(=O)NC1(COC=O)CCOCC1
InChIInChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-12(8-17-9-14)4-6-16-7-5-12/h9H,4-8H2,1-3H3,(H,13,15)
InChIKeyLTDOYOTZJVXJHO-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.23
Rot. Bonds4

About [4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate

[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate (PubChem CID 123606669) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate
PubChem CID123606669
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate
SMILESCC(C)(C)OC(=O)NC1(COC=O)CCOCC1
InChIInChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-12(8-17-9-14)4-6-16-7-5-12/h9H,4-8H2,1-3H3,(H,13,15)
InChIKeyLTDOYOTZJVXJHO-UHFFFAOYSA-N
XLogP1.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(hydroxymethyl)oxan-4-yl]carbamate
CID 67114425
tert-Butyl 4-(methoxycarbonyl)-tetrahydro-2H-pyran-4-ylcarbamate
CID 21303801
tert-butyl N-(4-methyloxan-4-yl)carbamate
CID 58854863
Ethyl 4-t-butoxycarbonylamino-tetrahydro-pyran-4-carboxylate
CID 67520206
[4-(Methoxymethyl)oxan-4-yl]carbamic acid
CID 68807128
tert-butyl[4-(methoxymethyl)tetrahydro-2H-pyran-4-yl]carbamate
CID 90902949
tert-butyl N-(4-ethyloxan-4-yl)carbamate
CID 123992780
Tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 144289973
propan-2-yl N-[4-(hydroxymethyl)oxan-4-yl]carbamate
CID 106297224
tert-butyl N-(3-ethyloxolan-3-yl)carbamate
CID 131181969

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate (CID 123606669) is [4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate is CC(C)(C)OC(=O)NC1(COC=O)CCOCC1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate?
The InChIKey is LTDOYOTZJVXJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-12(8-17-9-14)4-6-16-7-5-12/h9H,4-8H2,1-3H3,(H,13,15).
What are the key properties of [4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate?
[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate has a molecular weight of 259.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]methyl formate is sourced from PubChem (CID 123606669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).