(2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide

C16H24N3O2+ — CID 7049099

IUPAC(2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CC[NH2+][C@H](C(N)=O)C2)cc1
InChIInChI=1S/C16H23N3O2/c1-16(2,3)12-6-4-11(5-7-12)15(21)19-9-8-18-13(10-19)14(17)20/h4-7,13,18H,8-10H2,1-3H3,(H2,17,20)/p+1/t13-/m0/s1
InChIKeyYPEZYNBBQMUUBD-ZDUSSCGKSA-O
MW290.39 g/mol
LogP-0.14
Rot. Bonds2

About (2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide

(2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide (PubChem CID 7049099) has the molecular formula C16H24N3O2+ and a molecular weight of 290.39 g/mol. Its IUPAC name is (2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide
PubChem CID7049099
Molecular FormulaC16H24N3O2+
Molecular Weight290.39 g/mol
Exact Mass290.19
IUPAC Name(2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)N2CC[NH2+][C@H](C(N)=O)C2)cc1
InChIInChI=1S/C16H23N3O2/c1-16(2,3)12-6-4-11(5-7-12)15(21)19-9-8-18-13(10-19)14(17)20/h4-7,13,18H,8-10H2,1-3H3,(H2,17,20)/p+1/t13-/m0/s1
InChIKeyYPEZYNBBQMUUBD-ZDUSSCGKSA-O
XLogP-0.14
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide 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

[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
(3-aminopiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 75526663
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79879858
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
(4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone
CID 63392824
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 119592537
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413934
(3-amino-5-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79994551
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 114960375

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide?
The IUPAC name of (2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide (CID 7049099) is (2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide is CC(C)(C)c1ccc(C(=O)N2CC[NH2+][C@H](C(N)=O)C2)cc1.
What is the InChIKey of (2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide?
The InChIKey is YPEZYNBBQMUUBD-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,3)12-6-4-11(5-7-12)15(21)19-9-8-18-13(10-19)14(17)20/h4-7,13,18H,8-10H2,1-3H3,(H2,17,20)/p+1/t13-/m0/s1.
What are the key properties of (2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide?
(2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide has a molecular weight of 290.39 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-tert-butylbenzoyl)piperazin-1-ium-2-carboxamide is sourced from PubChem (CID 7049099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).