(2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid

C16H27NO3 — CID 122115737

IUPAC(2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid
SMILESCC1CCCC(CC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)C1
InChIInChI=1S/C16H27NO3/c1-11-5-3-6-13(9-11)10-15(18)17-8-4-7-14(12(17)2)16(19)20/h11-14H,3-10H2,1-2H3,(H,19,20)/t11?,12-,13?,14-/m0/s1
InChIKeyJOEPJNMCDDANOZ-YIOUJQMASA-N
MW281.40 g/mol
LogP2.91
Rot. Bonds3

About (2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid (PubChem CID 122115737) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid
PubChem CID122115737
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid
SMILESCC1CCCC(CC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)C1
InChIInChI=1S/C16H27NO3/c1-11-5-3-6-13(9-11)10-15(18)17-8-4-7-14(12(17)2)16(19)20/h11-14H,3-10H2,1-2H3,(H,19,20)/t11?,12-,13?,14-/m0/s1
InChIKeyJOEPJNMCDDANOZ-YIOUJQMASA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-1-(2-cyclopropylacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122115293
1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid
CID 119167914
(2R,3R)-1-(3-cyclopropylpropanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115908
(2R,3R)-2-methyl-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122115861
(2S,3S)-2-methyl-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 122114574
2-(3-methylcyclohexyl)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472160
1-carbamoyl-2-methylpiperidine-3-carboxylic acid
CID 130961604
2-methyl-1-(2-pyrrolidin-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 79370825
2-methyl-1-prop-2-enoylpiperidine-3-carboxylic acid
CID 130979256
(2R,3S)-2-methyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid
CID 175654063
1-[(3R)-3-methylcyclohexyl]propan-2-one
CID 130348727
(2S)-1-[2-[(1R,3R)-3-methylcyclohexyl]ethyl]pyrrolidine-2-carboxylic acid
CID 124693676

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid (CID 122115737) is (2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid is CC1CCCC(CC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)C1.
What is the InChIKey of (2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is JOEPJNMCDDANOZ-YIOUJQMASA-N. The full InChI is InChI=1S/C16H27NO3/c1-11-5-3-6-13(9-11)10-15(18)17-8-4-7-14(12(17)2)16(19)20/h11-14H,3-10H2,1-2H3,(H,19,20)/t11?,12-,13?,14-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 2.91, 3 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-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).