1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate

C22H39NO4 — CID 91547430

IUPAC1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate
SMILESC=CC(C)(C)CC(C)(C)C1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H39NO4/c1-10-20(6,7)16-21(8,9)22(17(24)26-11-2)12-14-23(15-13-22)18(25)27-19(3,4)5/h10H,1,11-16H2,2-9H3
InChIKeyCOVYFMLDANLNHP-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.20
Rot. Bonds6

About 1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate (PubChem CID 91547430) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate
PubChem CID91547430
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate
SMILESC=CC(C)(C)CC(C)(C)C1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H39NO4/c1-10-20(6,7)16-21(8,9)22(17(24)26-11-2)12-14-23(15-13-22)18(25)27-19(3,4)5/h10H,1,11-16H2,2-9H3
InChIKeyCOVYFMLDANLNHP-UHFFFAOYSA-N
XLogP5.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate (CID 91547430) is 1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate is C=CC(C)(C)CC(C)(C)C1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate?
The InChIKey is COVYFMLDANLNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4/c1-10-20(6,7)16-21(8,9)22(17(24)26-11-2)12-14-23(15-13-22)18(25)27-19(3,4)5/h10H,1,11-16H2,2-9H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate has a molecular weight of 381.56 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 91547430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).