(2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid

C23H34N2O3 — CID 170291513

IUPAC(2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(OCCCCC#N)c(CN2CCCC[C@H]2C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C23H34N2O3/c1-17-14-21(28-13-9-5-7-11-24)18(15-19(17)23(2,3)4)16-25-12-8-6-10-20(25)22(26)27/h14-15,20H,5-10,12-13,16H2,1-4H3,(H,26,27)/t20-/m0/s1
InChIKeyMTIVFXGXXTYCLU-FQEVSTJZSA-N
MW386.54 g/mol
LogP4.80
Rot. Bonds8

About (2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 170291513) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is (2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid
PubChem CID170291513
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name(2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(OCCCCC#N)c(CN2CCCC[C@H]2C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C23H34N2O3/c1-17-14-21(28-13-9-5-7-11-24)18(15-19(17)23(2,3)4)16-25-12-8-6-10-20(25)22(26)27/h14-15,20H,5-10,12-13,16H2,1-4H3,(H,26,27)/t20-/m0/s1
InChIKeyMTIVFXGXXTYCLU-FQEVSTJZSA-N
XLogP4.80
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005548
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
(2S)-1-[[2-(4-cyanobutoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 118434916
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291017
1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 122040326
2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile
CID 170027987
1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 4314119
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224100
(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid
CID 167005550
1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4675530
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid (CID 170291513) is (2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(OCCCCC#N)c(CN2CCCC[C@H]2C(=O)O)cc1C(C)(C)C.
What is the InChIKey of (2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is MTIVFXGXXTYCLU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-17-14-21(28-13-9-5-7-11-24)18(15-19(17)23(2,3)4)16-25-12-8-6-10-20(25)22(26)27/h14-15,20H,5-10,12-13,16H2,1-4H3,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 386.54 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 170291513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).