3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid

C22H37NO4 — CID 56998184

IUPAC3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC(C[C@H](C)C2CCCCC2)C1C(=O)O
InChIInChI=1S/C22H37NO4/c1-5-22(3,4)19(24)20(25)23-13-9-12-17(18(23)21(26)27)14-15(2)16-10-7-6-8-11-16/h15-18H,5-14H2,1-4H3,(H,26,27)/t15-,17?,18?/m0/s1
InChIKeySKWHWQADHLNWMG-ZLPCBKJTSA-N
MW379.54 g/mol
LogP4.29
Rot. Bonds7

About 3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid

3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid (PubChem CID 56998184) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid
PubChem CID56998184
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC(C[C@H](C)C2CCCCC2)C1C(=O)O
InChIInChI=1S/C22H37NO4/c1-5-22(3,4)19(24)20(25)23-13-9-12-17(18(23)21(26)27)14-15(2)16-10-7-6-8-11-16/h15-18H,5-14H2,1-4H3,(H,26,27)/t15-,17?,18?/m0/s1
InChIKeySKWHWQADHLNWMG-ZLPCBKJTSA-N
XLogP4.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid (CID 56998184) is 3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid is CCC(C)(C)C(=O)C(=O)N1CCCC(C[C@H](C)C2CCCCC2)C1C(=O)O.
What is the InChIKey of 3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid?
The InChIKey is SKWHWQADHLNWMG-ZLPCBKJTSA-N. The full InChI is InChI=1S/C22H37NO4/c1-5-22(3,4)19(24)20(25)23-13-9-12-17(18(23)21(26)27)14-15(2)16-10-7-6-8-11-16/h15-18H,5-14H2,1-4H3,(H,26,27)/t15-,17?,18?/m0/s1.
What are the key properties of 3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid?
3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid has a molecular weight of 379.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-cyclohexylpropyl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 56998184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).