2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid

C16H30N2O3 — CID 106744119

IUPAC2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid
SMILESCCCCCCC(C)NC(=O)N1CCC(C(=O)O)CC1C
InChIInChI=1S/C16H30N2O3/c1-4-5-6-7-8-12(2)17-16(21)18-10-9-14(15(19)20)11-13(18)3/h12-14H,4-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyQBJQDUBQOFEMFD-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.24
Rot. Bonds7

About 2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid

2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid (PubChem CID 106744119) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid
PubChem CID106744119
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid
SMILESCCCCCCC(C)NC(=O)N1CCC(C(=O)O)CC1C
InChIInChI=1S/C16H30N2O3/c1-4-5-6-7-8-12(2)17-16(21)18-10-9-14(15(19)20)11-13(18)3/h12-14H,4-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyQBJQDUBQOFEMFD-UHFFFAOYSA-N
XLogP3.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(heptan-2-ylcarbamoyl)-2-methylpiperidine-4-carboxylic acid
CID 106744100
2-methyl-1-(6-methylheptan-2-ylcarbamoyl)piperidine-4-carboxylic acid
CID 106744109
1-(heptan-2-ylcarbamoyl)piperidine-4-carboxylic acid
CID 61465992
1-[(4-amino-4-oxobutan-2-yl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744558
3-(octan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784683
1-[2-(heptan-2-ylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 43385834
(2R,4R)-1-(heptan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999501
N-octan-2-ylpyrrolidine-1-carboxamide
CID 56808053
1-(dibutylcarbamoyl)-2-methylpiperidine-4-carboxylic acid
CID 106743882
1-[2-(carbamoylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 106741731
(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55050550
2-methyl-1-octylpiperidine-4-carboxylic acid
CID 106744771

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid (CID 106744119) is 2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid is CCCCCCC(C)NC(=O)N1CCC(C(=O)O)CC1C.
What is the InChIKey of 2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid?
The InChIKey is QBJQDUBQOFEMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-5-6-7-8-12(2)17-16(21)18-10-9-14(15(19)20)11-13(18)3/h12-14H,4-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid?
2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(octan-2-ylcarbamoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106744119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).