(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid

C14H25NO3 — CID 122116642

IUPAC(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid
SMILESCCCCC(C)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C14H25NO3/c1-4-5-7-10(2)13(16)15-9-6-8-12(11(15)3)14(17)18/h10-12H,4-9H2,1-3H3,(H,17,18)/t10?,11-,12-/m0/s1
InChIKeyOGVWBENYQZGXCS-RAMGSTBQSA-N
MW255.36 g/mol
LogP2.52
Rot. Bonds5

About (2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid (PubChem CID 122116642) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid
PubChem CID122116642
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid
SMILESCCCCC(C)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C14H25NO3/c1-4-5-7-10(2)13(16)15-9-6-8-12(11(15)3)14(17)18/h10-12H,4-9H2,1-3H3,(H,17,18)/t10?,11-,12-/m0/s1
InChIKeyOGVWBENYQZGXCS-RAMGSTBQSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 122115222
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
1-(2-methylhexanoyl)azocane-2-carboxylic acid
CID 114246096
(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116802
N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide
CID 114246956
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122116521
(2S,3S)-2-methyl-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 122114574
(2S)-2-amino-1-(2,3-dimethylpiperidin-1-yl)hexan-1-one
CID 103831675
(2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122104890
1-carbamoyl-2-methylpiperidine-3-carboxylic acid
CID 130961604
(2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122116867

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid (CID 122116642) is (2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid is CCCCC(C)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid?
The InChIKey is OGVWBENYQZGXCS-RAMGSTBQSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-5-7-10(2)13(16)15-9-6-8-12(11(15)3)14(17)18/h10-12H,4-9H2,1-3H3,(H,17,18)/t10?,11-,12-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122116642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).