(2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid

C17H26N2O3 — CID 71008911

IUPAC(2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid
SMILESCOc1cccc(N2CCN(C(=O)O)[C@@H](C(C)(C)C)C2C)c1
InChIInChI=1S/C17H26N2O3/c1-12-15(17(2,3)4)19(16(20)21)10-9-18(12)13-7-6-8-14(11-13)22-5/h6-8,11-12,15H,9-10H2,1-5H3,(H,20,21)/t12?,15-/m1/s1
InChIKeyWMDJEJVLHKTVRV-WPZCJLIBSA-N
MW306.41 g/mol
LogP3.30
Rot. Bonds2

About (2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid

(2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid (PubChem CID 71008911) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid
PubChem CID71008911
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid
SMILESCOc1cccc(N2CCN(C(=O)O)[C@@H](C(C)(C)C)C2C)c1
InChIInChI=1S/C17H26N2O3/c1-12-15(17(2,3)4)19(16(20)21)10-9-18(12)13-7-6-8-14(11-13)22-5/h6-8,11-12,15H,9-10H2,1-5H3,(H,20,21)/t12?,15-/m1/s1
InChIKeyWMDJEJVLHKTVRV-WPZCJLIBSA-N
XLogP3.30
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid
CID 71008540
(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
4-(2,2-dimethylpropanoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 24715973
tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 97094565
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
(3S)-2-tert-butyl-3-[[2-(carbamoylamino)-5-(3-methoxyphenyl)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 69270422
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
3-[4-(3-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 62272663
4-(4-chlorobenzoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 46036252
(2S)-1-(3-methoxyphenyl)-2-methyl-4-propylpiperazine
CID 150274574
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 66831918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid (CID 71008911) is (2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid is COc1cccc(N2CCN(C(=O)O)[C@@H](C(C)(C)C)C2C)c1.
What is the InChIKey of (2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid?
The InChIKey is WMDJEJVLHKTVRV-WPZCJLIBSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-15(17(2,3)4)19(16(20)21)10-9-18(12)13-7-6-8-14(11-13)22-5/h6-8,11-12,15H,9-10H2,1-5H3,(H,20,21)/t12?,15-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid?
(2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-(3-methoxyphenyl)-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 71008911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).