2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid

C13H23N3O5 — CID 107877501

IUPAC2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)N1CCN(C(=O)N(C)C(C)(C)C(=O)O)CC1
InChIInChI=1S/C13H23N3O5/c1-5-21-12(20)16-8-6-15(7-9-16)11(19)14(4)13(2,3)10(17)18/h5-9H2,1-4H3,(H,17,18)
InChIKeyDDHKDKPZPBGPCD-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.68
Rot. Bonds3

About 2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid

2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 107877501) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID107877501
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)N1CCN(C(=O)N(C)C(C)(C)C(=O)O)CC1
InChIInChI=1S/C13H23N3O5/c1-5-21-12(20)16-8-6-15(7-9-16)11(19)14(4)13(2,3)10(17)18/h5-9H2,1-4H3,(H,17,18)
InChIKeyDDHKDKPZPBGPCD-UHFFFAOYSA-N
XLogP0.68
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[butyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 108989937
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
CID 107877476
2-methyl-2-[methyl-(3-methylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 62820953
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-formylpiperazine-1-carboxylate
CID 14972642
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108965329
ethyl 4-aminopiperazine-1-carboxylate;dihydrochloride
CID 133054505
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
CID 58731641
CID 58731641
ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate
CID 58311504

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid (CID 107877501) is 2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid is CCOC(=O)N1CCN(C(=O)N(C)C(C)(C)C(=O)O)CC1.
What is the InChIKey of 2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is DDHKDKPZPBGPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-5-21-12(20)16-8-6-15(7-9-16)11(19)14(4)13(2,3)10(17)18/h5-9H2,1-4H3,(H,17,18).
What are the key properties of 2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid?
2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 301.34 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107877501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).