tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate

C18H25ClN2O4 — CID 175358515

IUPACtert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2Cl)cc1
InChIInChI=1S/C18H25ClN2O4/c1-5-24-16(22)13-6-8-14(9-7-13)21-11-10-20(12-15(21)19)17(23)25-18(2,3)4/h6-9,15H,5,10-12H2,1-4H3
InChIKeyKEEVVQLXSYUYQS-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate

tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate (PubChem CID 175358515) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate
PubChem CID175358515
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Nametert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2Cl)cc1
InChIInChI=1S/C18H25ClN2O4/c1-5-24-16(22)13-6-8-14(9-7-13)21-11-10-20(12-15(21)19)17(23)25-18(2,3)4/h6-9,15H,5,10-12H2,1-4H3
InChIKeyKEEVVQLXSYUYQS-UHFFFAOYSA-N
XLogP3.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate (CID 175358515) is tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate is CCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2Cl)cc1.
What is the InChIKey of tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate?
The InChIKey is KEEVVQLXSYUYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-5-24-16(22)13-6-8-14(9-7-13)21-11-10-20(12-15(21)19)17(23)25-18(2,3)4/h6-9,15H,5,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate?
tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate has a molecular weight of 368.86 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 175358515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).