tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid

C12H23NO4 — CID 67223977

IUPACtert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid
SMILESCOCC1(N(C(=O)O)C(C)(C)C)CCOCC1
InChIInChI=1S/C12H23NO4/c1-11(2,3)13(10(14)15)12(9-16-4)5-7-17-8-6-12/h5-9H2,1-4H3,(H,14,15)
InChIKeyVYRQGRFAVPDDIS-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.96
Rot. Bonds3

About tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid

tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid (PubChem CID 67223977) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid
PubChem CID67223977
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid
SMILESCOCC1(N(C(=O)O)C(C)(C)C)CCOCC1
InChIInChI=1S/C12H23NO4/c1-11(2,3)13(10(14)15)12(9-16-4)5-7-17-8-6-12/h5-9H2,1-4H3,(H,14,15)
InChIKeyVYRQGRFAVPDDIS-UHFFFAOYSA-N
XLogP1.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid (CID 67223977) is tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid is COCC1(N(C(=O)O)C(C)(C)C)CCOCC1.
What is the InChIKey of tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid?
The InChIKey is VYRQGRFAVPDDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,3)13(10(14)15)12(9-16-4)5-7-17-8-6-12/h5-9H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid?
tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid has a molecular weight of 245.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(methoxymethyl)oxan-4-yl]carbamic acid is sourced from PubChem (CID 67223977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).