(2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid

C21H27NO4 — CID 122114947

IUPAC(2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H27NO4/c1-14-18(21(25)26)7-4-12-22(14)20(24)11-10-19(23)17-9-8-15-5-2-3-6-16(15)13-17/h8-9,13-14,18H,2-7,10-12H2,1H3,(H,25,26)/t14-,18-/m1/s1
InChIKeyWTAIQMBYJCXJJB-RDTXWAMCSA-N
MW357.45 g/mol
LogP3.24
Rot. Bonds5

About (2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid (PubChem CID 122114947) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid
PubChem CID122114947
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H27NO4/c1-14-18(21(25)26)7-4-12-22(14)20(24)11-10-19(23)17-9-8-15-5-2-3-6-16(15)13-17/h8-9,13-14,18H,2-7,10-12H2,1H3,(H,25,26)/t14-,18-/m1/s1
InChIKeyWTAIQMBYJCXJJB-RDTXWAMCSA-N
XLogP3.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 23337618
1-(2,3-dihydro-1H-indene-5-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79363618
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-[3-(methylamino)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119493437
1-[4-(hydroxymethyl)azepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 129009097
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 38321798
4-[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]morpholine-3-carboxylic acid
CID 120686796
1-(2,3-dihydro-1H-inden-5-yl)-4-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,4-dione
CID 96556481
1-[4-(aminomethyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione;hydrochloride
CID 119423982
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119373561
1-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-2-carboxylic acid
CID 82183559
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 55551472

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid (CID 122114947) is (2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CCC(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of (2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid?
The InChIKey is WTAIQMBYJCXJJB-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-18(21(25)26)7-4-12-22(14)20(24)11-10-19(23)17-9-8-15-5-2-3-6-16(15)13-17/h8-9,13-14,18H,2-7,10-12H2,1H3,(H,25,26)/t14-,18-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122114947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).