tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine

C48H97N7O6 — CID 161439840

IUPACtert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine
SMILESCC(C)N1CCN(C(=O)OC(C)(C)C)C(C)(C)C1.CC(C)N1CCN(C(=O)OC(C)(C)C)C(C)C1.CC(C)N1CCN(C(=O)OC(C)(C)C)CC1.CC1CCCN(C(C)C)C1
InChIInChI=1S/C14H28N2O2.C13H26N2O2.C12H24N2O2.C9H19N/c1-11(2)15-8-9-16(14(6,7)10-15)12(17)18-13(3,4)5;1-10(2)14-7-8-15(11(3)9-14)12(16)17-13(4,5)6;1-10(2)13-6-8-14(9-7-13)11(15)16-12(3,4)5;1-8(2)10-6-4-5-9(3)7-10/h11H,8-10H2,1-7H3;10-11H,7-9H2,1-6H3;10H,6-9H2,1-5H3;8-9H,4-7H2,1-3H3
InChIKeyVZCXRVVRMBCUPL-UHFFFAOYSA-N
MW868.35 g/mol
LogP9.14
Rot. Bonds4

About tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine

tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine (PubChem CID 161439840) has the molecular formula C48H97N7O6 and a molecular weight of 868.35 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine
PubChem CID161439840
Molecular FormulaC48H97N7O6
Molecular Weight868.35 g/mol
Exact Mass867.75
IUPAC Nametert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine
SMILESCC(C)N1CCN(C(=O)OC(C)(C)C)C(C)(C)C1.CC(C)N1CCN(C(=O)OC(C)(C)C)C(C)C1.CC(C)N1CCN(C(=O)OC(C)(C)C)CC1.CC1CCCN(C(C)C)C1
InChIInChI=1S/C14H28N2O2.C13H26N2O2.C12H24N2O2.C9H19N/c1-11(2)15-8-9-16(14(6,7)10-15)12(17)18-13(3,4)5;1-10(2)14-7-8-15(11(3)9-14)12(16)17-13(4,5)6;1-10(2)13-6-8-14(9-7-13)11(15)16-12(3,4)5;1-8(2)10-6-4-5-9(3)7-10/h11H,8-10H2,1-7H3;10-11H,7-9H2,1-6H3;10H,6-9H2,1-5H3;8-9H,4-7H2,1-3H3
InChIKeyVZCXRVVRMBCUPL-UHFFFAOYSA-N
XLogP9.14
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.35
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-Bis[(1-tert-butoxycarbonyl-4-piperidinyl)methyl]piperazine
CID 18770426
4-(3-Quinuclidinyl)piperazine-1-carboxylic acid, 1,1-dimethylethyl ester
CID 91021539
Tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate
CID 118578458
Tert-butyl 2-propan-2-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 9-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 157759874
Tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1,4-di(propan-2-yl)piperazine;1-methyl-4-propan-2-ylpiperazine;1-propan-2-ylpiperidine
CID 157811242
bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine
CID 158040858
Tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine
CID 158188181
tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine
CID 158806682
Tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2,4-di(propan-2-yl)piperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1-methyl-4-propan-2-ylpiperazine;3-methyl-1-propan-2-ylpiperidine
CID 158953587
Tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2,4-di(propan-2-yl)piperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;1-tert-butyl-4-propan-2-ylpiperazine;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;1-ethyl-4-propan-2-ylpiperazine;3-methyl-1-propan-2-ylpiperidine
CID 158962299
tert-butyl (3R,5R)-3,5-dimethylpiperidine-1-carboxylate;tert-butyl (3S,5S)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(2S,6S)-2,6-dimethyl-1-propan-2-ylpiperazine
CID 158966345
Tert-butyl 4-tert-butyl-2-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;1-tert-butyl-4-methylpiperazine;1-tert-butyl-3-methylpiperidine;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;1-tert-butyl-4-propan-2-ylpiperazine;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate
CID 159100361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine?
The IUPAC name of tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine (CID 161439840) is tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine is CC(C)N1CCN(C(=O)OC(C)(C)C)C(C)(C)C1.CC(C)N1CCN(C(=O)OC(C)(C)C)C(C)C1.CC(C)N1CCN(C(=O)OC(C)(C)C)CC1.CC1CCCN(C(C)C)C1.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine?
The InChIKey is VZCXRVVRMBCUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2.C13H26N2O2.C12H24N2O2.C9H19N/c1-11(2)15-8-9-16(14(6,7)10-15)12(17)18-13(3,4)5;1-10(2)14-7-8-15(11(3)9-14)12(16)17-13(4,5)6;1-10(2)13-6-8-14(9-7-13)11(15)16-12(3,4)5;1-8(2)10-6-4-5-9(3)7-10/h11H,8-10H2,1-7H3;10-11H,7-9H2,1-6H3;10H,6-9H2,1-5H3;8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine?
tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine has a molecular weight of 868.35 g/mol, XLogP of 9.14, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 2-methyl-4-propan-2-ylpiperazine-1-carboxylate;tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;3-methyl-1-propan-2-ylpiperidine is sourced from PubChem (CID 161439840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).