acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride

C60H116ClN7O12 — CID 160993692

IUPACacetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride
SMILESCC(=O)N(CC(C)C)C1CCCCC1.CC(=O)N(CC(C)C)C1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)CN.CC(C)CNC1CCN(C(=O)OC(C)(C)C)CC1.Cl
InChIInChI=1S/C16H30N2O3.C14H28N2O2.C12H23NO.C10H17NO3.C4H11N.C4H6O3.ClH/c1-12(2)11-18(13(3)19)14-7-9-17(10-8-14)15(20)21-16(4,5)6;1-11(2)10-15-12-6-8-16(9-7-12)13(17)18-14(3,4)5;1-10(2)9-13(11(3)14)12-7-5-4-6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-4(2)3-5;1-3(5)7-4(2)6;/h12,14H,7-11H2,1-6H3;11-12,15H,6-10H2,1-5H3;10,12H,4-9H2,1-3H3;4-7H2,1-3H3;4H,3,5H2,1-2H3;1-2H3;1H
InChIKeyJLNMUUWBFOVGFR-UHFFFAOYSA-N
MW1163.08 g/mol
LogP11.05
Rot. Bonds10

About acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride

acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride (PubChem CID 160993692) has the molecular formula C60H116ClN7O12 and a molecular weight of 1163.08 g/mol. Its IUPAC name is acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Nameacetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride
PubChem CID160993692
Molecular FormulaC60H116ClN7O12
Molecular Weight1163.08 g/mol
Exact Mass1161.84
IUPAC Nameacetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride
SMILESCC(=O)N(CC(C)C)C1CCCCC1.CC(=O)N(CC(C)C)C1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)CN.CC(C)CNC1CCN(C(=O)OC(C)(C)C)CC1.Cl
InChIInChI=1S/C16H30N2O3.C14H28N2O2.C12H23NO.C10H17NO3.C4H11N.C4H6O3.ClH/c1-12(2)11-18(13(3)19)14-7-9-17(10-8-14)15(20)21-16(4,5)6;1-11(2)10-15-12-6-8-16(9-7-12)13(17)18-14(3,4)5;1-10(2)9-13(11(3)14)12-7-5-4-6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-4(2)3-5;1-3(5)7-4(2)6;/h12,14H,7-11H2,1-6H3;11-12,15H,6-10H2,1-5H3;10,12H,4-9H2,1-3H3;4-7H2,1-3H3;4H,3,5H2,1-2H3;1-2H3;1H
InChIKeyJLNMUUWBFOVGFR-UHFFFAOYSA-N
XLogP11.05
TPSA227.73 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.08
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride?
The IUPAC name of acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride (CID 160993692) is acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride.
What is the SMILES notation for acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride?
The canonical SMILES for acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride is CC(=O)N(CC(C)C)C1CCCCC1.CC(=O)N(CC(C)C)C1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)CN.CC(C)CNC1CCN(C(=O)OC(C)(C)C)CC1.Cl.
What is the InChIKey of acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride?
The InChIKey is JLNMUUWBFOVGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3.C14H28N2O2.C12H23NO.C10H17NO3.C4H11N.C4H6O3.ClH/c1-12(2)11-18(13(3)19)14-7-9-17(10-8-14)15(20)21-16(4,5)6;1-11(2)10-15-12-6-8-16(9-7-12)13(17)18-14(3,4)5;1-10(2)9-13(11(3)14)12-7-5-4-6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-4(2)3-5;1-3(5)7-4(2)6;/h12,14H,7-11H2,1-6H3;11-12,15H,6-10H2,1-5H3;10,12H,4-9H2,1-3H3;4-7H2,1-3H3;4H,3,5H2,1-2H3;1-2H3;1H.
What are the key properties of acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride?
acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride has a molecular weight of 1163.08 g/mol, XLogP of 11.05, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;tert-butyl 4-[acetyl(2-methylpropyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-methylpropylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-cyclohexyl-N-(2-methylpropyl)acetamide;2-methylpropan-1-amine;hydrochloride is sourced from PubChem (CID 160993692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).