(2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid

C20H29NO3 — CID 122115975

IUPAC(2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(C)CC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C20H29NO3/c1-13(2)16-7-9-17(10-8-16)14(3)12-19(22)21-11-5-6-18(15(21)4)20(23)24/h7-10,13-15,18H,5-6,11-12H2,1-4H3,(H,23,24)/t14?,15-,18-/m0/s1
InChIKeyUUIYRWNJDXWLAH-UFFKYAFASA-N
MW331.46 g/mol
LogP4.02
Rot. Bonds5

About (2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid (PubChem CID 122115975) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
PubChem CID122115975
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(C(C)CC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C20H29NO3/c1-13(2)16-7-9-17(10-8-16)14(3)12-19(22)21-11-5-6-18(15(21)4)20(23)24/h7-10,13-15,18H,5-6,11-12H2,1-4H3,(H,23,24)/t14?,15-,18-/m0/s1
InChIKeyUUIYRWNJDXWLAH-UFFKYAFASA-N
XLogP4.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-methyl-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 122114574
1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 119167632
(3R)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(4-propan-2-ylphenyl)butan-1-one
CID 124682466
3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107218054
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822
3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 104502338
1-(3-aminopiperidin-1-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119378198
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
(2R,3R)-1-(2-cyclopropylacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122115293
(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122116521
(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 122115966
(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114889

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid (CID 122115975) is (2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid is CC(C)c1ccc(C(C)CC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1.
What is the InChIKey of (2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid?
The InChIKey is UUIYRWNJDXWLAH-UFFKYAFASA-N. The full InChI is InChI=1S/C20H29NO3/c1-13(2)16-7-9-17(10-8-16)14(3)12-19(22)21-11-5-6-18(15(21)4)20(23)24/h7-10,13-15,18H,5-6,11-12H2,1-4H3,(H,23,24)/t14?,15-,18-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 4.02, 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-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).