tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid

C12H24N2O4 — CID 174710259

IUPACtert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid
SMILESCC(C)(C)OC=O.CC1CN(CC(=O)O)CCN1
InChIInChI=1S/C7H14N2O2.C5H10O2/c1-6-4-9(3-2-8-6)5-7(10)11;1-5(2,3)7-4-6/h6,8H,2-5H2,1H3,(H,10,11);4H,1-3H3
InChIKeyVUQLXGRTPRAYHV-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.32
Rot. Bonds3

About tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid

tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid (PubChem CID 174710259) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Nametert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid
PubChem CID174710259
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Nametert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid
SMILESCC(C)(C)OC=O.CC1CN(CC(=O)O)CCN1
InChIInChI=1S/C7H14N2O2.C5H10O2/c1-6-4-9(3-2-8-6)5-7(10)11;1-5(2,3)7-4-6/h6,8H,2-5H2,1H3,(H,10,11);4H,1-3H3
InChIKeyVUQLXGRTPRAYHV-UHFFFAOYSA-N
XLogP0.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine
CID 161168069
tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate
CID 104976913
tert-butyl formate;2-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 174949769
ethyl 2-(3-methylpiperazin-1-yl)acetate
CID 65450169
1-[(2S)-4-benzylpiperazin-2-yl]propan-2-one;tert-butyl formate
CID 174536749
2-[(3S)-3-methylpiperazin-1-yl]ethyl formate
CID 174476285
(3S)-3-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine
CID 104976707
N-carbamoyl-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976909
1-(2,2-dimethylpropyl)-3-methylpiperazine
CID 59519991
tert-butyl formate;(2S)-2-methylpiperazine
CID 158074462
N-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]benzamide
CID 104975759
N-benzyl-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976872

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid?
The IUPAC name of tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid (CID 174710259) is tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid is CC(C)(C)OC=O.CC1CN(CC(=O)O)CCN1.
What is the InChIKey of tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid?
The InChIKey is VUQLXGRTPRAYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2.C5H10O2/c1-6-4-9(3-2-8-6)5-7(10)11;1-5(2,3)7-4-6/h6,8H,2-5H2,1H3,(H,10,11);4H,1-3H3.
What are the key properties of tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid?
tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid has a molecular weight of 260.33 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-(3-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 174710259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).