(2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid

C11H19N3O5 — CID 67885159

IUPAC(2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C11H19N3O5/c1-11(2,3)12-8(15)7-6-13(9(16)17)4-5-14(7)10(18)19/h7H,4-6H2,1-3H3,(H,12,15)(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyYXYYJUQJEKMSIC-ZETCQYMHSA-N
MW273.29 g/mol
LogP0.24
Rot. Bonds1

About (2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid

(2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid (PubChem CID 67885159) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid
PubChem CID67885159
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name(2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C11H19N3O5/c1-11(2,3)12-8(15)7-6-13(9(16)17)4-5-14(7)10(18)19/h7H,4-6H2,1-3H3,(H,12,15)(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyYXYYJUQJEKMSIC-ZETCQYMHSA-N
XLogP0.24
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(s)-Tert-butyl 3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 9882310
Tert-butyl 3-carbamoylpiperazine-1-carboxylate
CID 11042527
1-Isopropyl-3,3,5,5-tetramethyl-2-piperazinone
CID 12580992
(2R)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylic acid
CID 71253273
[1-[3-Ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 154997838
N-tert-butyl-1-formyl-4-methylpiperazine-2-carboxamide
CID 15331857
N-tert-butyl-1-formyl-4-propan-2-ylpiperazine-2-carboxamide
CID 101701684
N-tert-butyl-1-formylpiperazine-2-carboxamide
CID 101701686
5-[(Tert-butylamino)methyl]-3,3,5-trimethyl-1-propan-2-ylpiperazin-2-one
CID 134907777
(3,6-Dioxopiperazin2-yl)methylcarbamic acid
CID 146001280
tert-butyl (3R)-3-(tert-butylcarbamoyl)piperazin-4-ium-1-carboxylate
CID 7023009
2-(2,2-Dimethyl-3-oxopiperazin-1-yl)propanoic acid
CID 3157129

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid (CID 67885159) is (2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid is CC(C)(C)NC(=O)[C@@H]1CN(C(=O)O)CCN1C(=O)O.
What is the InChIKey of (2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid?
The InChIKey is YXYYJUQJEKMSIC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19N3O5/c1-11(2,3)12-8(15)7-6-13(9(16)17)4-5-14(7)10(18)19/h7H,4-6H2,1-3H3,(H,12,15)(H,16,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid?
(2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylcarbamoyl)piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 67885159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).