4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid

C29H41BrN4O6 — CID 159200744

IUPAC4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1ccc(CBr)cc1.O=C(O)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C12H16N2O2.C9H18N2O2.C8H7BrO2/c15-12(16)11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-6-1-3-7(4-2-6)8(10)11/h1-4,13H,5-9H2,(H,15,16);10H,4-7H2,1-3H3;1-4H,5H2,(H,10,11)
InChIKeyKPGGFCOXKWGHOM-UHFFFAOYSA-N
MW621.57 g/mol
LogP3.90
Rot. Bonds5

About 4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid

4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid (PubChem CID 159200744) has the molecular formula C29H41BrN4O6 and a molecular weight of 621.57 g/mol. Its IUPAC name is 4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
PubChem CID159200744
Molecular FormulaC29H41BrN4O6
Molecular Weight621.57 g/mol
Exact Mass620.22
IUPAC Name4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1ccc(CBr)cc1.O=C(O)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C12H16N2O2.C9H18N2O2.C8H7BrO2/c15-12(16)11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-6-1-3-7(4-2-6)8(10)11/h1-4,13H,5-9H2,(H,15,16);10H,4-7H2,1-3H3;1-4H,5H2,(H,10,11)
InChIKeyKPGGFCOXKWGHOM-UHFFFAOYSA-N
XLogP3.90
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.57
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid?
The IUPAC name of 4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid (CID 159200744) is 4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid?
The canonical SMILES for 4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid is CC(C)(C)OC(=O)N1CCNCC1.O=C(O)c1ccc(CBr)cc1.O=C(O)c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid?
The InChIKey is KPGGFCOXKWGHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C9H18N2O2.C8H7BrO2/c15-12(16)11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-6-1-3-7(4-2-6)8(10)11/h1-4,13H,5-9H2,(H,15,16);10H,4-7H2,1-3H3;1-4H,5H2,(H,10,11).
What are the key properties of 4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid?
4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid has a molecular weight of 621.57 g/mol, XLogP of 3.90, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 159200744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).