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

C7H13NO4 — CID 58238948

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino]methyl formate
SMILESCC(C)(C)OC(=O)NCOC=O
InChIInChI=1S/C7H13NO4/c1-7(2,3)12-6(10)8-4-11-5-9/h5H,4H2,1-3H3,(H,8,10)
InChIKeyZJBWWXZKHOPUDX-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.64
Rot. Bonds3

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

[(2-methylpropan-2-yl)oxycarbonylamino]methyl formate (PubChem CID 58238948) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino]methyl formate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino]methyl formate
PubChem CID58238948
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino]methyl formate
SMILESCC(C)(C)OC(=O)NCOC=O
InChIInChI=1S/C7H13NO4/c1-7(2,3)12-6(10)8-4-11-5-9/h5H,4H2,1-3H3,(H,8,10)
InChIKeyZJBWWXZKHOPUDX-UHFFFAOYSA-N
XLogP0.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl methylcarbamate
CID 527635
Tert-butyl N-(trideuteriomethyl)carbamate
CID 154635979
tert-Butyl formylcarbamate
CID 11958038
2-methylbutan-2-yl N-methylcarbamate
CID 21353742
N-Boc-aminomethanol
CID 54138784
N-[(2-methylpropan-2-yl)oxymethyl]formamide
CID 57104660
tert-butyl N-(methoxymethyl)carbamate
CID 59661965
tert-butyl N-methanidylcarbamate;carbanide;yttrium
CID 59904224
tert-butyl N-(propoxymethyl)carbamate
CID 87489430
tert-butyl N-methylcarbamate;methyl acetate
CID 88075715
Methanidyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
CID 88535467
methyl N-(2-methylbutan-2-yloxymethyl)carbamate
CID 89417952

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino]methyl formate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino]methyl formate (CID 58238948) is [(2-methylpropan-2-yl)oxycarbonylamino]methyl formate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino]methyl formate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino]methyl formate is CC(C)(C)OC(=O)NCOC=O.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino]methyl formate?
The InChIKey is ZJBWWXZKHOPUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-7(2,3)12-6(10)8-4-11-5-9/h5H,4H2,1-3H3,(H,8,10).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino]methyl formate?
[(2-methylpropan-2-yl)oxycarbonylamino]methyl formate has a molecular weight of 175.18 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino]methyl formate is sourced from PubChem (CID 58238948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).