3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid

C22H31N3O4 — CID 118129026

IUPAC3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid
SMILESCCC1CN(C(=O)O)CC(C(C)(C)C)N1C(=O)C1CC1c1ccc(C(N)=O)cc1
InChIInChI=1S/C22H31N3O4/c1-5-15-11-24(21(28)29)12-18(22(2,3)4)25(15)20(27)17-10-16(17)13-6-8-14(9-7-13)19(23)26/h6-9,15-18H,5,10-12H2,1-4H3,(H2,23,26)(H,28,29)
InChIKeyLUOIRXTVDUFDED-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.90
Rot. Bonds4

About 3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid

3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid (PubChem CID 118129026) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid
PubChem CID118129026
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid
SMILESCCC1CN(C(=O)O)CC(C(C)(C)C)N1C(=O)C1CC1c1ccc(C(N)=O)cc1
InChIInChI=1S/C22H31N3O4/c1-5-15-11-24(21(28)29)12-18(22(2,3)4)25(15)20(27)17-10-16(17)13-6-8-14(9-7-13)19(23)26/h6-9,15-18H,5,10-12H2,1-4H3,(H2,23,26)(H,28,29)
InChIKeyLUOIRXTVDUFDED-UHFFFAOYSA-N
XLogP2.90
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid (CID 118129026) is 3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid is CCC1CN(C(=O)O)CC(C(C)(C)C)N1C(=O)C1CC1c1ccc(C(N)=O)cc1.
What is the InChIKey of 3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid?
The InChIKey is LUOIRXTVDUFDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-5-15-11-24(21(28)29)12-18(22(2,3)4)25(15)20(27)17-10-16(17)13-6-8-14(9-7-13)19(23)26/h6-9,15-18H,5,10-12H2,1-4H3,(H2,23,26)(H,28,29).
What are the key properties of 3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid?
3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-(4-carbamoylphenyl)cyclopropanecarbonyl]-5-ethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 118129026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).