2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate

C12H20N2O2 — CID 58860505

IUPAC2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate
SMILESC#CCN1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C12H20N2O2/c1-4-5-13-6-8-14(9-7-13)12(15)16-10-11(2)3/h1,11H,5-10H2,2-3H3
InChIKeyIYXZAFAKQKJEJN-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.03
Rot. Bonds3

About 2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate

2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate (PubChem CID 58860505) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate
PubChem CID58860505
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate
SMILESC#CCN1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C12H20N2O2/c1-4-5-13-6-8-14(9-7-13)12(15)16-10-11(2)3/h1,11H,5-10H2,2-3H3
InChIKeyIYXZAFAKQKJEJN-UHFFFAOYSA-N
XLogP1.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 43393114
ethane;propyl 4-prop-2-ynylpiperazine-1-carboxylate
CID 143179538
2-methylpropyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43252434
2-methylpropyl 4-iodopiperazine-1-carboxylate
CID 155242434
2-methylpropyl 4-(1-cyanoethyl)piperazine-1-carboxylate
CID 63340810
8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
CID 123353310
2-methylpropyl 4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxylate
CID 78803248
2-methylpropyl 4-propan-2-ylpiperidine-1-carboxylate
CID 21025591
2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 60962945
2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
CID 68835926
3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
CID 106112176
2-methylpropyl 4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 171072925

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate (CID 58860505) is 2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate is C#CCN1CCN(C(=O)OCC(C)C)CC1.
What is the InChIKey of 2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate?
The InChIKey is IYXZAFAKQKJEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-5-13-6-8-14(9-7-13)12(15)16-10-11(2)3/h1,11H,5-10H2,2-3H3.
What are the key properties of 2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate?
2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate is sourced from PubChem (CID 58860505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).