4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid

C18H30N2O3 — CID 66856625

IUPAC4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid
SMILESCC1(C)CCCC(C)(C)C1/C=C/C(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C18H30N2O3/c1-17(2)8-5-9-18(3,4)14(17)6-7-15(21)19-10-12-20(13-11-19)16(22)23/h6-7,14H,5,8-13H2,1-4H3,(H,22,23)/b7-6+
InChIKeyZMGDFDDMMIRUBL-VOTSOKGWSA-N
MW322.45 g/mol
LogP3.22
Rot. Bonds2

About 4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid

4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid (PubChem CID 66856625) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid
PubChem CID66856625
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid
SMILESCC1(C)CCCC(C)(C)C1/C=C/C(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C18H30N2O3/c1-17(2)8-5-9-18(3,4)14(17)6-7-15(21)19-10-12-20(13-11-19)16(22)23/h6-7,14H,5,8-13H2,1-4H3,(H,22,23)/b7-6+
InChIKeyZMGDFDDMMIRUBL-VOTSOKGWSA-N
XLogP3.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid (CID 66856625) is 4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid is CC1(C)CCCC(C)(C)C1/C=C/C(=O)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid?
The InChIKey is ZMGDFDDMMIRUBL-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-17(2)8-5-9-18(3,4)14(17)6-7-15(21)19-10-12-20(13-11-19)16(22)23/h6-7,14H,5,8-13H2,1-4H3,(H,22,23)/b7-6+.
What are the key properties of 4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid?
4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid has a molecular weight of 322.45 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66856625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).