3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid

C12H22N2O4 — CID 43522246

IUPAC3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid
SMILESCC(C)COC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-10(2)9-18-12(17)14-7-5-13(6-8-14)4-3-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyOMBMHBLCIZUQLD-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.87
Rot. Bonds5

About 3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid

3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid (PubChem CID 43522246) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid
PubChem CID43522246
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid
SMILESCC(C)COC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-10(2)9-18-12(17)14-7-5-13(6-8-14)4-3-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyOMBMHBLCIZUQLD-UHFFFAOYSA-N
XLogP0.87
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-(tert-Butoxycarbonyl)piperazin-1-yl)propanoic acid
CID 2735644
3-(4-((Tert-butoxy)carbonyl)piperazin-1-yl)propanoic acid hydrochloride
CID 2769353
3-((2S)-4-((tert-butoxy)carbonyl)-2-methylpiperazin-1-yl)propanoic acid
CID 72211506
Tert-butyl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate
CID 46785871
3-[4-(2,2,2-Trifluoroethoxycarbonyl)piperazin-1-yl]propanoic acid
CID 61171569
3,3,3-Trifluoro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]propanoic acid
CID 104933616
2-[(4-Ethoxycarbonylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 107877170
4-(3-Ethoxy-3-oxopropyl)piperazine-1-carboxylic acid
CID 17901321
4-(3-Methoxy-3-oxopropyl)piperazine-1-carboxylic acid
CID 21966701
Tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
(R)-tert-butyl 4-(3-methoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 25418686
Tert-butyl 4-(3-methoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 44890940

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid (CID 43522246) is 3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid is CC(C)COC(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is OMBMHBLCIZUQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-10(2)9-18-12(17)14-7-5-13(6-8-14)4-3-11(15)16/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid?
3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).