ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate

C16H27N3O4 — CID 108978680

IUPACethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(C(=O)NC(C)(C)C)CC2)CC1
InChIInChI=1S/C16H27N3O4/c1-5-23-14(22)19-10-8-18(9-11-19)13(21)16(6-7-16)12(20)17-15(2,3)4/h5-11H2,1-4H3,(H,17,20)
InChIKeyYNLVGIWUPSFFRY-UHFFFAOYSA-N
MW325.41 g/mol
LogP0.98
Rot. Bonds3

About ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate

ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate (PubChem CID 108978680) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
PubChem CID108978680
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nameethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(C(=O)NC(C)(C)C)CC2)CC1
InChIInChI=1S/C16H27N3O4/c1-5-23-14(22)19-10-8-18(9-11-19)13(21)16(6-7-16)12(20)17-15(2,3)4/h5-11H2,1-4H3,(H,17,20)
InChIKeyYNLVGIWUPSFFRY-UHFFFAOYSA-N
XLogP0.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-1-(4-ethylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108974129
ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971033
ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971227
ethyl 4-[1-(cyclopentylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971804
ethyl 4-[1-(pentylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978683
ethyl 4-[1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978481
ethyl 4-[1-[(4-methylphenyl)methylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108975230
ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978708
ethyl 4-[[1-(4-ethylpiperazine-1-carbonyl)cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 108974118
ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108976948
ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108977457
ethyl 4-[1-[(4-chloro-2-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978716

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate (CID 108978680) is ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2(C(=O)NC(C)(C)C)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The InChIKey is YNLVGIWUPSFFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-5-23-14(22)19-10-8-18(9-11-19)13(21)16(6-7-16)12(20)17-15(2,3)4/h5-11H2,1-4H3,(H,17,20).
What are the key properties of ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(tert-butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 108978680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).