(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid

C18H25NO3 — CID 122116521

IUPAC(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CC(C)C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C18H25NO3/c1-12-6-8-15(9-7-12)11-13(2)17(20)19-10-4-5-16(14(19)3)18(21)22/h6-9,13-14,16H,4-5,10-11H2,1-3H3,(H,21,22)/t13?,14-,16-/m0/s1
InChIKeyZEMMJWFPNWBCDD-DSUHRAPHSA-N
MW303.40 g/mol
LogP2.89
Rot. Bonds4

About (2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 122116521) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
PubChem CID122116521
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CC(C)C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C18H25NO3/c1-12-6-8-15(9-7-12)11-13(2)17(20)19-10-4-5-16(14(19)3)18(21)22/h6-9,13-14,16H,4-5,10-11H2,1-3H3,(H,21,22)/t13?,14-,16-/m0/s1
InChIKeyZEMMJWFPNWBCDD-DSUHRAPHSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.89
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
3-(4-methoxyphenyl)-2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 156646032
(2R,3R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 122124688
(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid
CID 122116642
(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 122115966
1-[2-amino-2-(4-methylphenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 106312511
(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
CID 122115743
(2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122114524
(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116802
(2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122115975
(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115214
(2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 122116955

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid (CID 122116521) is (2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid is Cc1ccc(CC(C)C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1.
What is the InChIKey of (2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is ZEMMJWFPNWBCDD-DSUHRAPHSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-6-8-15(9-7-12)11-13(2)17(20)19-10-4-5-16(14(19)3)18(21)22/h6-9,13-14,16H,4-5,10-11H2,1-3H3,(H,21,22)/t13?,14-,16-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 2.89, 4 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-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122116521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).