ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate

C16H27N3O4 — CID 108971227

IUPACethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(C(=O)NCC(C)C)CC2)CC1
InChIInChI=1S/C16H27N3O4/c1-4-23-15(22)19-9-7-18(8-10-19)14(21)16(5-6-16)13(20)17-11-12(2)3/h12H,4-11H2,1-3H3,(H,17,20)
InChIKeyAODAQTXJSLVZJR-UHFFFAOYSA-N
MW325.41 g/mol
LogP0.84
Rot. Bonds5

About ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate

ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate (PubChem CID 108971227) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
PubChem CID108971227
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nameethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(C(=O)NCC(C)C)CC2)CC1
InChIInChI=1S/C16H27N3O4/c1-4-23-15(22)19-9-7-18(8-10-19)14(21)16(5-6-16)13(20)17-11-12(2)3/h12H,4-11H2,1-3H3,(H,17,20)
InChIKeyAODAQTXJSLVZJR-UHFFFAOYSA-N
XLogP0.84
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.84
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

tert-butyl N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 108532957
ethyl N-[1-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46430922
ethyl N-[1-[4-(cyclopropanecarbonylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46446243
Methyl 4-[2-(cyclopropanecarbonylamino)ethyl]piperazine-1-carboxylate
CID 49724446
ethyl N-[1-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55845600
Ethyl 4-[3-(ethylamino)-2-methylpropanoyl]piperazine-1-carboxylate
CID 62852040
Methyl 4-[2-(aminomethyl)butanoyl]piperazine-1-carboxylate
CID 65227224
Ethyl 4-[2-(aminomethyl)butanoyl]piperazine-1-carboxylate
CID 65227669
Ethyl 4-[2-(aminomethyl)-3-methylbutanoyl]piperazine-1-carboxylate
CID 65227717
Ethyl 4-(5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate
CID 78982020
Ethyl 4-[2-methyl-3-(methylamino)propanoyl]piperazine-1-carboxylate
CID 79202099
Ethyl 4-[2-(aminomethyl)-2-methylbutanoyl]piperazine-1-carboxylate
CID 81944805

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate (CID 108971227) is ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2(C(=O)NCC(C)C)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
The InChIKey is AODAQTXJSLVZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-4-23-15(22)19-9-7-18(8-10-19)14(21)16(5-6-16)13(20)17-11-12(2)3/h12H,4-11H2,1-3H3,(H,17,20).
What are the key properties of ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 108971227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).