4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C18H29NO4 — CID 21061043

IUPAC4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C2(C)C=CCCC2)CC1
InChIInChI=1S/C18H29NO4/c1-16(2,3)23-15(22)19-12-10-18(11-13-19,14(20)21)17(4)8-6-5-7-9-17/h6,8H,5,7,9-13H2,1-4H3,(H,20,21)
InChIKeyZTYUPPZGSRRZLX-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.83
Rot. Bonds2

About 4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 21061043) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID21061043
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C2(C)C=CCCC2)CC1
InChIInChI=1S/C18H29NO4/c1-16(2,3)23-15(22)19-12-10-18(11-13-19,14(20)21)17(4)8-6-5-7-9-17/h6,8H,5,7,9-13H2,1-4H3,(H,20,21)
InChIKeyZTYUPPZGSRRZLX-UHFFFAOYSA-N
XLogP3.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 21061043) is 4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(C2(C)C=CCCC2)CC1.
What is the InChIKey of 4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is ZTYUPPZGSRRZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-16(2,3)23-15(22)19-12-10-18(11-13-19,14(20)21)17(4)8-6-5-7-9-17/h6,8H,5,7,9-13H2,1-4H3,(H,20,21).
What are the key properties of 4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 323.43 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylcyclohex-2-en-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 21061043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).