(3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid

C14H26N2O4 — CID 81125959

IUPAC(3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)CCOCCNC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H26N2O4/c1-11(2)5-8-20-9-6-15-14(19)16-7-3-4-12(10-16)13(17)18/h11-12H,3-10H2,1-2H3,(H,15,19)(H,17,18)/t12-/m0/s1
InChIKeyFVRPXYXZATUTQE-LBPRGKRZSA-N
MW286.37 g/mol
LogP1.56
Rot. Bonds7

About (3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid

(3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 81125959) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID81125959
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name(3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)CCOCCNC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H26N2O4/c1-11(2)5-8-20-9-6-15-14(19)16-7-3-4-12(10-16)13(17)18/h11-12H,3-10H2,1-2H3,(H,15,19)(H,17,18)/t12-/m0/s1
InChIKeyFVRPXYXZATUTQE-LBPRGKRZSA-N
XLogP1.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-(2-methoxyethoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119985
(3R)-1-(5-methylhexylcarbamoyl)piperidine-3-carboxylic acid
CID 113287747
(3S)-1-(2-methoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 28512077
(3R)-1-(2-cyclopentyloxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 81120067
(3S)-1-(2-cyclopentyloxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125882
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 122004851
(3R)-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 81120213
(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125266
1-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114128644
(3R)-1-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]piperidine-3-carboxylic acid
CID 106039371
1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid
CID 113490689

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid (CID 81125959) is (3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid is CC(C)CCOCCNC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is FVRPXYXZATUTQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-11(2)5-8-20-9-6-15-14(19)16-7-3-4-12(10-16)13(17)18/h11-12H,3-10H2,1-2H3,(H,15,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81125959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).