ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid

C21H41NO3 — CID 170620634

IUPACethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid
SMILESC/C(=C\C(C)(C)C)C(=O)N1CC(C(=O)O)CC(C(C)C)C1.CC.CC
InChIInChI=1S/C17H29NO3.2C2H6/c1-11(2)13-7-14(16(20)21)10-18(9-13)15(19)12(3)8-17(4,5)6;2*1-2/h8,11,13-14H,7,9-10H2,1-6H3,(H,20,21);2*1-2H3/b12-8+;;
InChIKeyDTBREHTURHOQOP-BPWZRWDXSA-N
MW355.56 g/mol
LogP5.24
Rot. Bonds3

About ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid

ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 170620634) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid
PubChem CID170620634
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Nameethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid
SMILESC/C(=C\C(C)(C)C)C(=O)N1CC(C(=O)O)CC(C(C)C)C1.CC.CC
InChIInChI=1S/C17H29NO3.2C2H6/c1-11(2)13-7-14(16(20)21)10-18(9-13)15(19)12(3)8-17(4,5)6;2*1-2/h8,11,13-14H,7,9-10H2,1-6H3,(H,20,21);2*1-2H3/b12-8+;;
InChIKeyDTBREHTURHOQOP-BPWZRWDXSA-N
XLogP5.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.24
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 ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid (CID 170620634) is ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid is C/C(=C\C(C)(C)C)C(=O)N1CC(C(=O)O)CC(C(C)C)C1.CC.CC.
What is the InChIKey of ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is DTBREHTURHOQOP-BPWZRWDXSA-N. The full InChI is InChI=1S/C17H29NO3.2C2H6/c1-11(2)13-7-14(16(20)21)10-18(9-13)15(19)12(3)8-17(4,5)6;2*1-2/h8,11,13-14H,7,9-10H2,1-6H3,(H,20,21);2*1-2H3/b12-8+;;.
What are the key properties of ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid?
ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 355.56 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-propan-2-yl-1-[(E)-2,4,4-trimethylpent-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 170620634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).