tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate

C17H32N2O4 — CID 124559593

IUPACtert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCOCCCCC(=O)N1C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C17H32N2O4/c1-13-11-18(15(20)9-7-8-10-22-6)12-14(2)19(13)16(21)23-17(3,4)5/h13-14H,7-12H2,1-6H3/t13-,14-/m0/s1
InChIKeyGPEHCBVDAQOOOQ-KBPBESRZSA-N
MW328.45 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 124559593) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID124559593
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCOCCCCC(=O)N1C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C17H32N2O4/c1-13-11-18(15(20)9-7-8-10-22-6)12-14(2)19(13)16(21)23-17(3,4)5/h13-14H,7-12H2,1-6H3/t13-,14-/m0/s1
InChIKeyGPEHCBVDAQOOOQ-KBPBESRZSA-N
XLogP2.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate (CID 124559593) is tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate is COCCCCC(=O)N1C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is GPEHCBVDAQOOOQ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-13-11-18(15(20)9-7-8-10-22-6)12-14(2)19(13)16(21)23-17(3,4)5/h13-14H,7-12H2,1-6H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-4-(5-methoxypentanoyl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 124559593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).