tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate

C11H23NO4 — CID 23598208

IUPACtert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate
SMILESCC(C)CC(COO)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO4/c1-8(2)6-9(7-15-14)12-10(13)16-11(3,4)5/h8-9,14H,6-7H2,1-5H3,(H,12,13)
InChIKeyRQZWMUJVJYGCJC-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.42
Rot. Bonds5

About tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate

tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate (PubChem CID 23598208) has the molecular formula C11H23NO4 and a molecular weight of 233.31 g/mol. Its IUPAC name is tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate
PubChem CID23598208
Molecular FormulaC11H23NO4
Molecular Weight233.31 g/mol
Exact Mass233.16
IUPAC Nametert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate
SMILESCC(C)CC(COO)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO4/c1-8(2)6-9(7-15-14)12-10(13)16-11(3,4)5/h8-9,14H,6-7H2,1-5H3,(H,12,13)
InChIKeyRQZWMUJVJYGCJC-UHFFFAOYSA-N
XLogP2.42
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
CID 87063359
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
CID 14925138
[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-bromobutanoate
CID 86641000
tert-butyl N-[(4S)-6-carbamoyl-2,8-dimethylnonan-4-yl]carbamate
CID 10805236
methyl (5R)-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
CID 164848946
tert-butyl N-[(2S)-4-methyl-1-piperidin-1-ylpentan-2-yl]carbamate
CID 11832975
tert-butyl N-[4-(4-methylpentan-2-ylamino)butan-2-yl]carbamate
CID 103901742
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate (CID 23598208) is tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate is CC(C)CC(COO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate?
The InChIKey is RQZWMUJVJYGCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4/c1-8(2)6-9(7-15-14)12-10(13)16-11(3,4)5/h8-9,14H,6-7H2,1-5H3,(H,12,13).
What are the key properties of tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate?
tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate has a molecular weight of 233.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate is sourced from PubChem (CID 23598208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).