tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate

C12H23ClN2O2 — CID 53412057

IUPACtert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCl)CC1
InChIInChI=1S/C12H23ClN2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3
InChIKeyYRYNLXXXMXAVKV-UHFFFAOYSA-N
MW262.78 g/mol
LogP2.17
Rot. Bonds3

About tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate

tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate (PubChem CID 53412057) has the molecular formula C12H23ClN2O2 and a molecular weight of 262.78 g/mol. Its IUPAC name is tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate
PubChem CID53412057
Molecular FormulaC12H23ClN2O2
Molecular Weight262.78 g/mol
Exact Mass262.14
IUPAC Nametert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCl)CC1
InChIInChI=1S/C12H23ClN2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3
InChIKeyYRYNLXXXMXAVKV-UHFFFAOYSA-N
XLogP2.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate (CID 53412057) is tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCl)CC1.
What is the InChIKey of tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate?
The InChIKey is YRYNLXXXMXAVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate?
tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate has a molecular weight of 262.78 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate is sourced from PubChem (CID 53412057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).