2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate

C11H24N2O6 — CID 2735641

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)O)CC1.O.O
InChIInChI=1S/C11H20N2O4.2H2O/c1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15;;/h4-8H2,1-3H3,(H,14,15);2*1H2
InChIKeyDGAIWMBOPSWHBS-UHFFFAOYSA-N
MW280.32 g/mol
LogP-1.03
Rot. Bonds2

About 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate (PubChem CID 2735641) has the molecular formula C11H24N2O6 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate
PubChem CID2735641
Molecular FormulaC11H24N2O6
Molecular Weight280.32 g/mol
Exact Mass280.16
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)O)CC1.O.O
InChIInChI=1S/C11H20N2O4.2H2O/c1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15;;/h4-8H2,1-3H3,(H,14,15);2*1H2
InChIKeyDGAIWMBOPSWHBS-UHFFFAOYSA-N
XLogP-1.03
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate 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-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}acetic acid
CID 2735642
N-(tert-Butoxycarbonyl)iminodiacetic Acid
CID 2755971
2-{[(Tert-butoxy)carbonyl](ethyl)amino}acetic acid
CID 12991451
2-(4-(Tert-butoxycarbonyl)-2-oxopiperazin-1-yl)acetic acid
CID 17040175
2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)propanoic acid
CID 2735645
1,4-Di-Boc-piperazine-2-carboxylic acid
CID 11255979
2-(((Tert-butoxy)carbonyl)(propyl)amino)acetic acid
CID 12136629
(4-Boc-piperazin-1-yl)-oxo-acetic acid
CID 17750355
(2R)-1,4-bis((tert-butoxy)carbonyl)piperazine-2-carboxylic acid
CID 26339502
2-(4-(2-(((Tert-butoxy)carbonyl)amino)ethyl)piperazin-1-yl)acetic acid
CID 45934225
2-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}-2-methylpropanoic acid
CID 54593523
Tert-butyl 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate
CID 57420350

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate (CID 2735641) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate is CC(C)(C)OC(=O)N1CCN(CC(=O)O)CC1.O.O.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate?
The InChIKey is DGAIWMBOPSWHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4.2H2O/c1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15;;/h4-8H2,1-3H3,(H,14,15);2*1H2.
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate has a molecular weight of 280.32 g/mol, XLogP of -1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;dihydrate is sourced from PubChem (CID 2735641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).