tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate

C11H21NO5 — CID 88908359

IUPACtert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](CO)CC[N+](=O)[O-]
InChIInChI=1S/C11H21NO5/c1-11(2,3)17-10(14)5-4-9(8-13)6-7-12(15)16/h9,13H,4-8H2,1-3H3/t9-/m1/s1
InChIKeySZBFYBANRRVIIY-SECBINFHSA-N
MW247.29 g/mol
LogP1.38
Rot. Bonds7

About tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate

tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate (PubChem CID 88908359) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate
PubChem CID88908359
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Nametert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](CO)CC[N+](=O)[O-]
InChIInChI=1S/C11H21NO5/c1-11(2,3)17-10(14)5-4-9(8-13)6-7-12(15)16/h9,13H,4-8H2,1-3H3/t9-/m1/s1
InChIKeySZBFYBANRRVIIY-SECBINFHSA-N
XLogP1.38
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(hydroxymethyl)-6-nitrohexanoate
CID 90770264
2-ethyl-4-nitrobutan-1-ol
CID 74341087
tert-butyl 4-methylpentanoate
CID 14724205
ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate
CID 11102332
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4,5-diaminopentanoate
CID 54288904
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
tert-butyl 3-(1,3-dihydroxypropan-2-ylamino)propanoate
CID 103237046

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate?
The IUPAC name of tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate (CID 88908359) is tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate.
What is the SMILES notation for tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate?
The canonical SMILES for tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate is CC(C)(C)OC(=O)CC[C@@H](CO)CC[N+](=O)[O-].
What is the InChIKey of tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate?
The InChIKey is SZBFYBANRRVIIY-SECBINFHSA-N. The full InChI is InChI=1S/C11H21NO5/c1-11(2,3)17-10(14)5-4-9(8-13)6-7-12(15)16/h9,13H,4-8H2,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate?
tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate has a molecular weight of 247.29 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate is sourced from PubChem (CID 88908359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).