tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane

C67H132N8O12 — CID 159184307

IUPACtert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane
SMILESC.CC(C)(C)COC(=O)N1CCCCC1.CC(C)(C)COC(=O)N1CCCCC1.CC(C)(C)OC(=O)CN1CCCCC1.CC(C)(C)OC(=O)CN1CCCCC1.CN1CCN(C(=O)OCC(C)(C)C)CC1.CN1CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/2C11H22N2O2.4C11H21NO2.CH4/c1-11(2,3)9-15-10(14)13-7-5-12(4)6-8-13;1-11(2,3)15-10(14)9-13-7-5-12(4)6-8-13;2*1-11(2,3)9-14-10(13)12-7-5-4-6-8-12;2*1-11(2,3)14-10(13)9-12-7-5-4-6-8-12;/h2*5-9H2,1-4H3;4*4-9H2,1-3H3;1H4
InChIKeyKNHDVCWRFALIBK-UHFFFAOYSA-N
MW1241.84 g/mol
LogP11.57
Rot. Bonds9

About tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane

tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane (PubChem CID 159184307) has the molecular formula C67H132N8O12 and a molecular weight of 1241.84 g/mol. Its IUPAC name is tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane.

Molecular Properties

Compound Nametert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane
PubChem CID159184307
Molecular FormulaC67H132N8O12
Molecular Weight1241.84 g/mol
Exact Mass1241.00
IUPAC Nametert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane
SMILESC.CC(C)(C)COC(=O)N1CCCCC1.CC(C)(C)COC(=O)N1CCCCC1.CC(C)(C)OC(=O)CN1CCCCC1.CC(C)(C)OC(=O)CN1CCCCC1.CN1CCN(C(=O)OCC(C)(C)C)CC1.CN1CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/2C11H22N2O2.4C11H21NO2.CH4/c1-11(2,3)9-15-10(14)13-7-5-12(4)6-8-13;1-11(2,3)15-10(14)9-13-7-5-12(4)6-8-13;2*1-11(2,3)9-14-10(13)12-7-5-4-6-8-12;2*1-11(2,3)14-10(13)9-12-7-5-4-6-8-12;/h2*5-9H2,1-4H3;4*4-9H2,1-3H3;1H4
InChIKeyKNHDVCWRFALIBK-UHFFFAOYSA-N
XLogP11.57
TPSA183.72 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.84
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-carbamoylpiperazin-1-yl)acetate
CID 11195897
tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-1-en-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59865517
tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate
CID 59865579
tert-butyl 2-[4-(2-aminoethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 24944493
tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate
CID 113366617
tert-butyl acetate;ditert-butyl 7-methyl-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylate
CID 142939666
methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397
8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
CID 123353310
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate
CID 102233269
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane?
The IUPAC name of tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane (CID 159184307) is tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane.
What is the SMILES notation for tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane?
The canonical SMILES for tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane is C.CC(C)(C)COC(=O)N1CCCCC1.CC(C)(C)COC(=O)N1CCCCC1.CC(C)(C)OC(=O)CN1CCCCC1.CC(C)(C)OC(=O)CN1CCCCC1.CN1CCN(C(=O)OCC(C)(C)C)CC1.CN1CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane?
The InChIKey is KNHDVCWRFALIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H22N2O2.4C11H21NO2.CH4/c1-11(2,3)9-15-10(14)13-7-5-12(4)6-8-13;1-11(2,3)15-10(14)9-13-7-5-12(4)6-8-13;2*1-11(2,3)9-14-10(13)12-7-5-4-6-8-12;2*1-11(2,3)14-10(13)9-12-7-5-4-6-8-12;/h2*5-9H2,1-4H3;4*4-9H2,1-3H3;1H4.
What are the key properties of tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane?
tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane has a molecular weight of 1241.84 g/mol, XLogP of 11.57, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane is sourced from PubChem (CID 159184307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).