tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate

C19H29N3O4 — CID 170883717

IUPACtert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
SMILESCOC(=O)C(N)Cc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)26-18(24)22-11-9-21(10-12-22)16-8-6-5-7-14(16)13-15(20)17(23)25-4/h5-8,15H,9-13,20H2,1-4H3
InChIKeyMBVBZBJEECBWLM-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.79
Rot. Bonds4

About tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate (PubChem CID 170883717) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
PubChem CID170883717
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
SMILESCOC(=O)C(N)Cc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29N3O4/c1-19(2,3)26-18(24)22-11-9-21(10-12-22)16-8-6-5-7-14(16)13-15(20)17(23)25-4/h5-8,15H,9-13,20H2,1-4H3
InChIKeyMBVBZBJEECBWLM-UHFFFAOYSA-N
XLogP1.79
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate (CID 170883717) is tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate is COC(=O)C(N)Cc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate?
The InChIKey is MBVBZBJEECBWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-19(2,3)26-18(24)22-11-9-21(10-12-22)16-8-6-5-7-14(16)13-15(20)17(23)25-4/h5-8,15H,9-13,20H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170883717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).