tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate

C13H27NO3 — CID 134394103

IUPACtert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate
SMILESCC(C)(C)OC(=O)CCCC(NO)C(C)(C)C
InChIInChI=1S/C13H27NO3/c1-12(2,3)10(14-16)8-7-9-11(15)17-13(4,5)6/h10,14,16H,7-9H2,1-6H3
InChIKeyYASKMJPRMKJXHM-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate

tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate (PubChem CID 134394103) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate.

Molecular Properties

Compound Nametert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate
PubChem CID134394103
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nametert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate
SMILESCC(C)(C)OC(=O)CCCC(NO)C(C)(C)C
InChIInChI=1S/C13H27NO3/c1-12(2,3)10(14-16)8-7-9-11(15)17-13(4,5)6/h10,14,16H,7-9H2,1-6H3
InChIKeyYASKMJPRMKJXHM-UHFFFAOYSA-N
XLogP2.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl pentanedioate
CID 3016405
ditert-butyl 5-methylsulfanylnonanedioate
CID 165078943
tert-butyl (5S)-5-hydroxyoctanoate
CID 102278484
tert-butyl 5-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 87766982
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
CID 10879405
tert-butyl 4-methylpentanoate
CID 14724205
CID 89305747
CID 89305747
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]disulfanyl]hexanoate
CID 11764688
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372
tert-butyl (6R)-6-methyl-9-oxononanoate
CID 10490374
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate?
The IUPAC name of tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate (CID 134394103) is tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate.
What is the SMILES notation for tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate?
The canonical SMILES for tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate is CC(C)(C)OC(=O)CCCC(NO)C(C)(C)C.
What is the InChIKey of tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate?
The InChIKey is YASKMJPRMKJXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-12(2,3)10(14-16)8-7-9-11(15)17-13(4,5)6/h10,14,16H,7-9H2,1-6H3.
What are the key properties of tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate?
tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate has a molecular weight of 245.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(hydroxyamino)-6,6-dimethylheptanoate is sourced from PubChem (CID 134394103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).