hydroxymethyl 3-methylpiperazine-1-carboxylate

C7H14N2O3 — CID 118679153

IUPAChydroxymethyl 3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OCO)CCN1
InChIInChI=1S/C7H14N2O3/c1-6-4-9(3-2-8-6)7(11)12-5-10/h6,8,10H,2-5H2,1H3
InChIKeyWAICMBCQJLUQPJ-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.63
Rot. Bonds1

About hydroxymethyl 3-methylpiperazine-1-carboxylate

hydroxymethyl 3-methylpiperazine-1-carboxylate (PubChem CID 118679153) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is hydroxymethyl 3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namehydroxymethyl 3-methylpiperazine-1-carboxylate
PubChem CID118679153
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Namehydroxymethyl 3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OCO)CCN1
InChIInChI=1S/C7H14N2O3/c1-6-4-9(3-2-8-6)7(11)12-5-10/h6,8,10H,2-5H2,1H3
InChIKeyWAICMBCQJLUQPJ-UHFFFAOYSA-N
XLogP-0.63
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 130636624
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
1-(3-methylpiperazin-1-yl)ethanone
CID 10749289
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911213
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212
1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one
CID 104976240
3-amino-1-[(3R)-3-methylpiperazin-1-yl]propan-1-one;hydrochloride
CID 130616004
(4-aminophenyl) 3-methylpiperazine-1-carboxylate
CID 142786142
2-(2-methoxyethoxy)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 105056363
1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 11355735
N,N,3-trimethylpiperazine-1-carboxamide
CID 14090595
cyclopropyl-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427815

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 3-methylpiperazine-1-carboxylate?
The IUPAC name of hydroxymethyl 3-methylpiperazine-1-carboxylate (CID 118679153) is hydroxymethyl 3-methylpiperazine-1-carboxylate.
What is the SMILES notation for hydroxymethyl 3-methylpiperazine-1-carboxylate?
The canonical SMILES for hydroxymethyl 3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OCO)CCN1.
What is the InChIKey of hydroxymethyl 3-methylpiperazine-1-carboxylate?
The InChIKey is WAICMBCQJLUQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-6-4-9(3-2-8-6)7(11)12-5-10/h6,8,10H,2-5H2,1H3.
What are the key properties of hydroxymethyl 3-methylpiperazine-1-carboxylate?
hydroxymethyl 3-methylpiperazine-1-carboxylate has a molecular weight of 174.20 g/mol, XLogP of -0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118679153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).