tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid

C14H25NO4 — CID 134561936

IUPACtert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)CC(C(=O)C1(C)CO1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H25NO4/c1-9(2)7-10(11(16)14(6)8-19-14)15(12(17)18)13(3,4)5/h9-10H,7-8H2,1-6H3,(H,17,18)
InChIKeyNUOBSPWEJTWYQC-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.54
Rot. Bonds5

About tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid

tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid (PubChem CID 134561936) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
PubChem CID134561936
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)CC(C(=O)C1(C)CO1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H25NO4/c1-9(2)7-10(11(16)14(6)8-19-14)15(12(17)18)13(3,4)5/h9-10H,7-8H2,1-6H3,(H,17,18)
InChIKeyNUOBSPWEJTWYQC-UHFFFAOYSA-N
XLogP2.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid (CID 134561936) is tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid is CC(C)CC(C(=O)C1(C)CO1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid?
The InChIKey is NUOBSPWEJTWYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-9(2)7-10(11(16)14(6)8-19-14)15(12(17)18)13(3,4)5/h9-10H,7-8H2,1-6H3,(H,17,18).
What are the key properties of tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid?
tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid has a molecular weight of 271.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 134561936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).