tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate

C20H35N3O5S — CID 55482342

IUPACtert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H35N3O5S/c1-20(2,3)28-19(25)22-11-9-21(10-12-22)14-18(24)23(16-6-4-5-7-16)17-8-13-29(26,27)15-17/h16-17H,4-15H2,1-3H3
InChIKeySBEUGQYHQDVHQI-UHFFFAOYSA-N
MW429.58 g/mol
LogP1.50
Rot. Bonds4

About tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 55482342) has the molecular formula C20H35N3O5S and a molecular weight of 429.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID55482342
Molecular FormulaC20H35N3O5S
Molecular Weight429.58 g/mol
Exact Mass429.23
IUPAC Nametert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H35N3O5S/c1-20(2,3)28-19(25)22-11-9-21(10-12-22)14-18(24)23(16-6-4-5-7-16)17-8-13-29(26,27)15-17/h16-17H,4-15H2,1-3H3
InChIKeySBEUGQYHQDVHQI-UHFFFAOYSA-N
XLogP1.50
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55353747
tert-butyl 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 55591816
2-(4-cyanopiperidin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 48940020
N-cyclopentyl-2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42961087
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
CID 55701508
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 55409034
tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55461699
tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate
CID 110312089
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetamide
CID 43063733
N-[1-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 43061886
tert-butyl 4-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196633
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
CID 86953436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate (CID 55482342) is tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is SBEUGQYHQDVHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O5S/c1-20(2,3)28-19(25)22-11-9-21(10-12-22)14-18(24)23(16-6-4-5-7-16)17-8-13-29(26,27)15-17/h16-17H,4-15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 429.58 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 55482342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).