3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid

C13H23N3O5 — CID 107877476

IUPAC3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)N1CCN(C(=O)N(C)CC(C)C(=O)O)CC1
InChIInChI=1S/C13H23N3O5/c1-4-21-13(20)16-7-5-15(6-8-16)12(19)14(3)9-10(2)11(17)18/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyKOLSRCIWETYEIR-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.53
Rot. Bonds4

About 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid

3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 107877476) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID107877476
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)N1CCN(C(=O)N(C)CC(C)C(=O)O)CC1
InChIInChI=1S/C13H23N3O5/c1-4-21-13(20)16-7-5-15(6-8-16)12(19)14(3)9-10(2)11(17)18/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyKOLSRCIWETYEIR-UHFFFAOYSA-N
XLogP0.53
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.53
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-cyclopropylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
CID 55007622
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid
CID 107877477
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
3-[(4-tert-butylpiperidine-1-carbonyl)-methylamino]-2-methylpropanoic acid
CID 62084014
2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
CID 107877501
3-[[3-(diethylamino)pyrrolidine-1-carbonyl]-methylamino]-2-methylpropanoic acid
CID 63548994
ethyl 4-(3-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 62670367
(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
CID 28508379
3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid
CID 122111579
ethyl 4-(2-amino-3-methylpentanoyl)piperazine-1-carboxylate
CID 61041155
ethyl 4-[3-amino-2-(dimethylamino)propyl]piperazine-1-carboxylate
CID 112516726

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid (CID 107877476) is 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid is CCOC(=O)N1CCN(C(=O)N(C)CC(C)C(=O)O)CC1.
What is the InChIKey of 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is KOLSRCIWETYEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-4-21-13(20)16-7-5-15(6-8-16)12(19)14(3)9-10(2)11(17)18/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid?
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 301.34 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107877476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).